7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride

C106H112Cl2F2N18O18S3 — CID 174228780

IUPAC7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(CC(=O)NCCc1cnc[nH]1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(NC(=O)Nc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12)N(C=O)c1ccc(CN)cc1.CC(c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12)n1cc(CCCN)nn1.Cl
InChIInChI=1S/C29H31N5O4.C27H27FN4O5S.C26H27FN4O5S.C24H26ClN5O4S.ClH/c1-19(34(18-35)23-9-5-20(15-30)6-10-23)24-3-2-4-25-26(28(29(36)37)32-27(24)25)21-7-8-22(31-16-21)17-33-11-13-38-14-12-33;1-15(30-27(35)31-19-10-6-16(13-29)7-11-19)20-4-3-5-21-23(25(26(33)34)32-24(20)21)17-8-9-18(22(28)12-17)14-38(2,36)37;1-15(10-22(32)29-9-8-18-12-28-14-30-18)19-4-3-5-20-23(25(26(33)34)31-24(19)20)16-6-7-17(21(27)11-16)13-37(2,35)36;1-14(30-12-17(28-29-30)5-4-10-26)18-6-3-7-19-21(23(24(31)32)27-22(18)19)15-8-9-16(20(25)11-15)13-35(2,33)34;/h2-10,16,18-19,32H,11-15,17,30H2,1H3,(H,36,37);3-12,15,32H,13-14,29H2,1-2H3,(H,33,34)(H2,30,31,35);3-7,11-12,14-15,31H,8-10,13H2,1-2H3,(H,28,30)(H,29,32)(H,33,34);3,6-9,11-12,14,27H,4-5,10,13,26H2,1-2H3,(H,31,32);1H
InChIKeyMNMPBIXSFYYQGB-UHFFFAOYSA-N
MW2131.27 g/mol
LogP16.54
Rot. Bonds36

About 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride

7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 174228780) has the molecular formula C106H112Cl2F2N18O18S3 and a molecular weight of 2131.27 g/mol. Its IUPAC name is 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID174228780
Molecular FormulaC106H112Cl2F2N18O18S3
Molecular Weight2131.27 g/mol
Exact Mass2128.69
IUPAC Name7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(CC(=O)NCCc1cnc[nH]1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(NC(=O)Nc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12)N(C=O)c1ccc(CN)cc1.CC(c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12)n1cc(CCCN)nn1.Cl
InChIInChI=1S/C29H31N5O4.C27H27FN4O5S.C26H27FN4O5S.C24H26ClN5O4S.ClH/c1-19(34(18-35)23-9-5-20(15-30)6-10-23)24-3-2-4-25-26(28(29(36)37)32-27(24)25)21-7-8-22(31-16-21)17-33-11-13-38-14-12-33;1-15(30-27(35)31-19-10-6-16(13-29)7-11-19)20-4-3-5-21-23(25(26(33)34)32-24(20)21)17-8-9-18(22(28)12-17)14-38(2,36)37;1-15(10-22(32)29-9-8-18-12-28-14-30-18)19-4-3-5-20-23(25(26(33)34)31-24(19)20)16-6-7-17(21(27)11-16)13-37(2,35)36;1-14(30-12-17(28-29-30)5-4-10-26)18-6-3-7-19-21(23(24(31)32)27-22(18)19)15-8-9-16(20(25)11-15)13-35(2,33)34;/h2-10,16,18-19,32H,11-15,17,30H2,1H3,(H,36,37);3-12,15,32H,13-14,29H2,1-2H3,(H,33,34)(H2,30,31,35);3-7,11-12,14-15,31H,8-10,13H2,1-2H3,(H,28,30)(H,29,32)(H,33,34);3,6-9,11-12,14,27H,4-5,10,13,26H2,1-2H3,(H,31,32);1H
InChIKeyMNMPBIXSFYYQGB-UHFFFAOYSA-N
XLogP16.54
TPSA568.13 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.27
LogP ≤ 516.54
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride (CID 174228780) is 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride is CC(CC(=O)NCCc1cnc[nH]1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(NC(=O)Nc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12)N(C=O)c1ccc(CN)cc1.CC(c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12)n1cc(CCCN)nn1.Cl.
What is the InChIKey of 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is MNMPBIXSFYYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4.C27H27FN4O5S.C26H27FN4O5S.C24H26ClN5O4S.ClH/c1-19(34(18-35)23-9-5-20(15-30)6-10-23)24-3-2-4-25-26(28(29(36)37)32-27(24)25)21-7-8-22(31-16-21)17-33-11-13-38-14-12-33;1-15(30-27(35)31-19-10-6-16(13-29)7-11-19)20-4-3-5-21-23(25(26(33)34)32-24(20)21)17-8-9-18(22(28)12-17)14-38(2,36)37;1-15(10-22(32)29-9-8-18-12-28-14-30-18)19-4-3-5-20-23(25(26(33)34)31-24(19)20)16-6-7-17(21(27)11-16)13-37(2,35)36;1-14(30-12-17(28-29-30)5-4-10-26)18-6-3-7-19-21(23(24(31)32)27-22(18)19)15-8-9-16(20(25)11-15)13-35(2,33)34;/h2-10,16,18-19,32H,11-15,17,30H2,1H3,(H,36,37);3-12,15,32H,13-14,29H2,1-2H3,(H,33,34)(H2,30,31,35);3-7,11-12,14-15,31H,8-10,13H2,1-2H3,(H,28,30)(H,29,32)(H,33,34);3,6-9,11-12,14,27H,4-5,10,13,26H2,1-2H3,(H,31,32);1H.
What are the key properties of 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride?
7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 2131.27 g/mol, XLogP of 16.54, 36 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(aminomethyl)-N-formylanilino]ethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid;7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;7-[1-[4-(3-aminopropyl)triazol-1-yl]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutan-2-yl]-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174228780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).