7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid

C52H56ClFN4O10S2 — CID 174228704

IUPAC7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid
SMILESCC(OCC1CCNCC1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(OCc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C27H27ClN2O5S.C25H29FN2O5S/c1-16(35-14-18-8-6-17(13-29)7-9-18)21-4-3-5-22-24(26(27(31)32)30-25(21)22)19-10-11-20(23(28)12-19)15-36(2,33)34;1-15(33-13-16-8-10-27-11-9-16)19-4-3-5-20-22(24(25(29)30)28-23(19)20)17-6-7-18(21(26)12-17)14-34(2,31)32/h3-12,16,30H,13-15,29H2,1-2H3,(H,31,32);3-7,12,15-16,27-28H,8-11,13-14H2,1-2H3,(H,29,30)
InChIKeyPKMZEQGDNJAMHW-UHFFFAOYSA-N
MW1015.62 g/mol
LogP9.76
Rot. Bonds17

About 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid

7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 174228704) has the molecular formula C52H56ClFN4O10S2 and a molecular weight of 1015.62 g/mol. Its IUPAC name is 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid
PubChem CID174228704
Molecular FormulaC52H56ClFN4O10S2
Molecular Weight1015.62 g/mol
Exact Mass1014.31
IUPAC Name7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid
SMILESCC(OCC1CCNCC1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(OCc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C27H27ClN2O5S.C25H29FN2O5S/c1-16(35-14-18-8-6-17(13-29)7-9-18)21-4-3-5-22-24(26(27(31)32)30-25(21)22)19-10-11-20(23(28)12-19)15-36(2,33)34;1-15(33-13-16-8-10-27-11-9-16)19-4-3-5-20-22(24(25(29)30)28-23(19)20)17-6-7-18(21(26)12-17)14-34(2,31)32/h3-12,16,30H,13-15,29H2,1-2H3,(H,31,32);3-7,12,15-16,27-28H,8-11,13-14H2,1-2H3,(H,29,30)
InChIKeyPKMZEQGDNJAMHW-UHFFFAOYSA-N
XLogP9.76
TPSA230.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.62
LogP ≤ 59.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid (CID 174228704) is 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid is CC(OCC1CCNCC1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.CC(OCc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is PKMZEQGDNJAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S.C25H29FN2O5S/c1-16(35-14-18-8-6-17(13-29)7-9-18)21-4-3-5-22-24(26(27(31)32)30-25(21)22)19-10-11-20(23(28)12-19)15-36(2,33)34;1-15(33-13-16-8-10-27-11-9-16)19-4-3-5-20-22(24(25(29)30)28-23(19)20)17-6-7-18(21(26)12-17)14-34(2,31)32/h3-12,16,30H,13-15,29H2,1-2H3,(H,31,32);3-7,12,15-16,27-28H,8-11,13-14H2,1-2H3,(H,29,30).
What are the key properties of 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid?
7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 1015.62 g/mol, XLogP of 9.76, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174228704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).