4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid

C33H29ClN2O4S — CID 10008486

IUPAC4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)c(Cl)c(CSc1ccc3ccccc3c1)n2Cc1ccc(C(=O)O)cc1)OC1CCCC1
InChIInChI=1S/C33H29ClN2O4S/c34-31-28-18-25(35-33(39)40-26-7-3-4-8-26)14-16-29(28)36(19-21-9-11-23(12-10-21)32(37)38)30(31)20-41-27-15-13-22-5-1-2-6-24(22)17-27/h1-2,5-6,9-18,26H,3-4,7-8,19-20H2,(H,35,39)(H,37,38)
InChIKeyQMEMRLRXPRRNMQ-UHFFFAOYSA-N
MW585.13 g/mol
LogP8.98
Rot. Bonds8

About 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid

4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid (PubChem CID 10008486) has the molecular formula C33H29ClN2O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
PubChem CID10008486
Molecular FormulaC33H29ClN2O4S
Molecular Weight585.13 g/mol
Exact Mass584.15
IUPAC Name4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)c(Cl)c(CSc1ccc3ccccc3c1)n2Cc1ccc(C(=O)O)cc1)OC1CCCC1
InChIInChI=1S/C33H29ClN2O4S/c34-31-28-18-25(35-33(39)40-26-7-3-4-8-26)14-16-29(28)36(19-21-9-11-23(12-10-21)32(37)38)30(31)20-41-27-15-13-22-5-1-2-6-24(22)17-27/h1-2,5-6,9-18,26H,3-4,7-8,19-20H2,(H,35,39)(H,37,38)
InChIKeyQMEMRLRXPRRNMQ-UHFFFAOYSA-N
XLogP8.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid (CID 10008486) is 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid is O=C(Nc1ccc2c(c1)c(Cl)c(CSc1ccc3ccccc3c1)n2Cc1ccc(C(=O)O)cc1)OC1CCCC1.
What is the InChIKey of 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
The InChIKey is QMEMRLRXPRRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O4S/c34-31-28-18-25(35-33(39)40-26-7-3-4-8-26)14-16-29(28)36(19-21-9-11-23(12-10-21)32(37)38)30(31)20-41-27-15-13-22-5-1-2-6-24(22)17-27/h1-2,5-6,9-18,26H,3-4,7-8,19-20H2,(H,35,39)(H,37,38).
What are the key properties of 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid has a molecular weight of 585.13 g/mol, XLogP of 8.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10008486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).