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

C19H18ClNO5 — CID 86698708

IUPAC6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1OCCCO
InChIInChI=1S/C19H18ClNO5/c1-25-18-7-11(3-4-17(18)26-6-2-5-22)12-8-13-14(19(23)24)10-21-16(13)9-15(12)20/h3-4,7-10,21-22H,2,5-6H2,1H3,(H,23,24)
InChIKeyIJCOJKSXMUFFCI-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.96
Rot. Bonds7

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

6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698708) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
PubChem CID86698708
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1OCCCO
InChIInChI=1S/C19H18ClNO5/c1-25-18-7-11(3-4-17(18)26-6-2-5-22)12-8-13-14(19(23)24)10-21-16(13)9-15(12)20/h3-4,7-10,21-22H,2,5-6H2,1H3,(H,23,24)
InChIKeyIJCOJKSXMUFFCI-UHFFFAOYSA-N
XLogP3.96
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid (CID 86698708) is 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid is COc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1OCCCO.
What is the InChIKey of 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The InChIKey is IJCOJKSXMUFFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-25-18-7-11(3-4-17(18)26-6-2-5-22)12-8-13-14(19(23)24)10-21-16(13)9-15(12)20/h3-4,7-10,21-22H,2,5-6H2,1H3,(H,23,24).
What are the key properties of 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).