N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid

C93H96Cl3N11O15 — CID 158064338

IUPACN-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid
SMILESCCOC(=O)Nc1cc(NC(=O)c2cc3cc(C)c(C)c(C)c3[nH]2)c(CCCl)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CCCl)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CCO)c2ccccc12.Cc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCCl)[nH]c2c(C)c1C.Cc1cc2cc(C(=O)O)[nH]c2c(C)c1C
InChIInChI=1S/C27H28ClN3O3.C24H24ClN3O.C15H15ClN2O4.C15H16N2O5.C12H13NO2/c1-5-34-27(33)31-23-14-22(21(10-11-28)19-8-6-7-9-20(19)23)30-26(32)24-13-18-12-15(2)16(3)17(4)25(18)29-24;1-13-10-16-11-22(27-23(16)15(3)14(13)2)24(29)28-21-12-20(26)18-7-5-4-6-17(18)19(21)8-9-25;1-2-22-15(19)17-13-9-14(18(20)21)12(7-8-16)10-5-3-4-6-11(10)13;1-2-22-15(19)16-13-9-14(17(20)21)12(7-8-18)10-5-3-4-6-11(10)13;1-6-4-9-5-10(12(14)15)13-11(9)8(3)7(6)2/h6-9,12-14,29H,5,10-11H2,1-4H3,(H,30,32)(H,31,33);4-7,10-12,27H,8-9,26H2,1-3H3,(H,28,29);3-6,9H,2,7-8H2,1H3,(H,17,19);3-6,9,18H,2,7-8H2,1H3,(H,16,19);4-5,13H,1-3H3,(H,14,15)
InChIKeyFLAQGMPLXCCKLD-UHFFFAOYSA-N
MW1714.21 g/mol
LogP22.45
Rot. Bonds21

About N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid

N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid (PubChem CID 158064338) has the molecular formula C93H96Cl3N11O15 and a molecular weight of 1714.21 g/mol. Its IUPAC name is N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid
PubChem CID158064338
Molecular FormulaC93H96Cl3N11O15
Molecular Weight1714.21 g/mol
Exact Mass1711.62
IUPAC NameN-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid
SMILESCCOC(=O)Nc1cc(NC(=O)c2cc3cc(C)c(C)c(C)c3[nH]2)c(CCCl)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CCCl)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CCO)c2ccccc12.Cc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCCl)[nH]c2c(C)c1C.Cc1cc2cc(C(=O)O)[nH]c2c(C)c1C
InChIInChI=1S/C27H28ClN3O3.C24H24ClN3O.C15H15ClN2O4.C15H16N2O5.C12H13NO2/c1-5-34-27(33)31-23-14-22(21(10-11-28)19-8-6-7-9-20(19)23)30-26(32)24-13-18-12-15(2)16(3)17(4)25(18)29-24;1-13-10-16-11-22(27-23(16)15(3)14(13)2)24(29)28-21-12-20(26)18-7-5-4-6-17(18)19(21)8-9-25;1-2-22-15(19)17-13-9-14(18(20)21)12(7-8-16)10-5-3-4-6-11(10)13;1-2-22-15(19)16-13-9-14(17(20)21)12(7-8-18)10-5-3-4-6-11(10)13;1-6-4-9-5-10(12(14)15)13-11(9)8(3)7(6)2/h6-9,12-14,29H,5,10-11H2,1-4H3,(H,30,32)(H,31,33);4-7,10-12,27H,8-9,26H2,1-3H3,(H,28,29);3-6,9H,2,7-8H2,1H3,(H,17,19);3-6,9,18H,2,7-8H2,1H3,(H,16,19);4-5,13H,1-3H3,(H,14,15)
InChIKeyFLAQGMPLXCCKLD-UHFFFAOYSA-N
XLogP22.45
TPSA390.39 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001714.21
LogP ≤ 522.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid (CID 158064338) is N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid is CCOC(=O)Nc1cc(NC(=O)c2cc3cc(C)c(C)c(C)c3[nH]2)c(CCCl)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CCCl)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CCO)c2ccccc12.Cc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCCl)[nH]c2c(C)c1C.Cc1cc2cc(C(=O)O)[nH]c2c(C)c1C.
What is the InChIKey of N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid?
The InChIKey is FLAQGMPLXCCKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3.C24H24ClN3O.C15H15ClN2O4.C15H16N2O5.C12H13NO2/c1-5-34-27(33)31-23-14-22(21(10-11-28)19-8-6-7-9-20(19)23)30-26(32)24-13-18-12-15(2)16(3)17(4)25(18)29-24;1-13-10-16-11-22(27-23(16)15(3)14(13)2)24(29)28-21-12-20(26)18-7-5-4-6-17(18)19(21)8-9-25;1-2-22-15(19)17-13-9-14(18(20)21)12(7-8-16)10-5-3-4-6-11(10)13;1-2-22-15(19)16-13-9-14(17(20)21)12(7-8-18)10-5-3-4-6-11(10)13;1-6-4-9-5-10(12(14)15)13-11(9)8(3)7(6)2/h6-9,12-14,29H,5,10-11H2,1-4H3,(H,30,32)(H,31,33);4-7,10-12,27H,8-9,26H2,1-3H3,(H,28,29);3-6,9H,2,7-8H2,1H3,(H,17,19);3-6,9,18H,2,7-8H2,1H3,(H,16,19);4-5,13H,1-3H3,(H,14,15).
What are the key properties of N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid?
N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid has a molecular weight of 1714.21 g/mol, XLogP of 22.45, 21 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethyl-1H-indole-2-carboxamide;ethyl N-[4-(2-chloroethyl)-3-nitronaphthalen-1-yl]carbamate;ethyl N-[4-(2-chloroethyl)-3-[(5,6,7-trimethyl-1H-indole-2-carbonyl)amino]naphthalen-1-yl]carbamate;ethyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]carbamate;5,6,7-trimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158064338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).