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

C20H17ClN4O3 — CID 171639298

IUPAC6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCCn1cc(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)nn1
InChIInChI=1S/C20H17ClN4O3/c1-2-25-10-13(23-24-25)11-28-14-5-3-12(4-6-14)15-7-16-17(20(26)27)9-22-19(16)8-18(15)21/h3-10,22H,2,11H2,1H3,(H,26,27)
InChIKeyMZKNVSDMNSJCTL-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.38
Rot. Bonds6

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

6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 171639298) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid
PubChem CID171639298
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCCn1cc(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)nn1
InChIInChI=1S/C20H17ClN4O3/c1-2-25-10-13(23-24-25)11-28-14-5-3-12(4-6-14)15-7-16-17(20(26)27)9-22-19(16)8-18(15)21/h3-10,22H,2,11H2,1H3,(H,26,27)
InChIKeyMZKNVSDMNSJCTL-UHFFFAOYSA-N
XLogP4.38
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid (CID 171639298) is 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid is CCn1cc(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)nn1.
What is the InChIKey of 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is MZKNVSDMNSJCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-2-25-10-13(23-24-25)11-28-14-5-3-12(4-6-14)15-7-16-17(20(26)27)9-22-19(16)8-18(15)21/h3-10,22H,2,11H2,1H3,(H,26,27).
What are the key properties of 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 171639298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).