3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid

C21H21ClN2O2 — CID 174613965

IUPAC3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)c1
InChIInChI=1S/C21H21ClN2O2/c22-16-10-15-11-18(9-13-4-3-5-14(8-13)21(25)26)24-20(15)19(12-16)23-17-6-1-2-7-17/h3-5,8,10-12,17,23-24H,1-2,6-7,9H2,(H,25,26)
InChIKeyCYXOMDNJMDLSGV-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.46
Rot. Bonds5

About 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid

3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid (PubChem CID 174613965) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid
PubChem CID174613965
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)c1
InChIInChI=1S/C21H21ClN2O2/c22-16-10-15-11-18(9-13-4-3-5-14(8-13)21(25)26)24-20(15)19(12-16)23-17-6-1-2-7-17/h3-5,8,10-12,17,23-24H,1-2,6-7,9H2,(H,25,26)
InChIKeyCYXOMDNJMDLSGV-UHFFFAOYSA-N
XLogP5.46
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid (CID 174613965) is 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)c1.
What is the InChIKey of 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid?
The InChIKey is CYXOMDNJMDLSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-16-10-15-11-18(9-13-4-3-5-14(8-13)21(25)26)24-20(15)19(12-16)23-17-6-1-2-7-17/h3-5,8,10-12,17,23-24H,1-2,6-7,9H2,(H,25,26).
What are the key properties of 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid?
3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid has a molecular weight of 368.86 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174613965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).