6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid

C21H21ClN2O4 — CID 86698698

IUPAC6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1OC[C@@H]1CCCN1
InChIInChI=1S/C21H21ClN2O4/c1-27-20-7-12(4-5-19(20)28-11-13-3-2-6-23-13)14-8-15-16(21(25)26)10-24-18(15)9-17(14)22/h4-5,7-10,13,23-24H,2-3,6,11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyKJBFECNCTKJULO-ZDUSSCGKSA-N
MW400.86 g/mol
LogP4.33
Rot. Bonds6

About 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698698) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid
PubChem CID86698698
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1OC[C@@H]1CCCN1
InChIInChI=1S/C21H21ClN2O4/c1-27-20-7-12(4-5-19(20)28-11-13-3-2-6-23-13)14-8-15-16(21(25)26)10-24-18(15)9-17(14)22/h4-5,7-10,13,23-24H,2-3,6,11H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyKJBFECNCTKJULO-ZDUSSCGKSA-N
XLogP4.33
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid (CID 86698698) is 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid is COc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1OC[C@@H]1CCCN1.
What is the InChIKey of 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is KJBFECNCTKJULO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-27-20-7-12(4-5-19(20)28-11-13-3-2-6-23-13)14-8-15-16(21(25)26)10-24-18(15)9-17(14)22/h4-5,7-10,13,23-24H,2-3,6,11H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 400.86 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[3-methoxy-4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).