6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid

C19H18ClNO4 — CID 86698702

IUPAC6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1C(C)(C)O
InChIInChI=1S/C19H18ClNO4/c1-19(2,24)14-5-4-10(6-17(14)25-3)11-7-12-13(18(22)23)9-21-16(12)8-15(11)20/h4-9,21,24H,1-3H3,(H,22,23)
InChIKeySZEODOAWASYAPC-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.42
Rot. Bonds4

About 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698702) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
PubChem CID86698702
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1C(C)(C)O
InChIInChI=1S/C19H18ClNO4/c1-19(2,24)14-5-4-10(6-17(14)25-3)11-7-12-13(18(22)23)9-21-16(12)8-15(11)20/h4-9,21,24H,1-3H3,(H,22,23)
InChIKeySZEODOAWASYAPC-UHFFFAOYSA-N
XLogP4.42
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid (CID 86698702) is 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid is COc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1C(C)(C)O.
What is the InChIKey of 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The InChIKey is SZEODOAWASYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-19(2,24)14-5-4-10(6-17(14)25-3)11-7-12-13(18(22)23)9-21-16(12)8-15(11)20/h4-9,21,24H,1-3H3,(H,22,23).
What are the key properties of 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).