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

C20H18ClNO4 — CID 71766241

IUPAC6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1C1(O)CCC1
InChIInChI=1S/C20H18ClNO4/c1-26-18-7-11(3-4-15(18)20(25)5-2-6-20)12-8-13-14(19(23)24)10-22-17(13)9-16(12)21/h3-4,7-10,22,25H,2,5-6H2,1H3,(H,23,24)
InChIKeyKMRDDGOECBQZPA-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.57
Rot. Bonds4

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

6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid (PubChem CID 71766241) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
PubChem CID71766241
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
SMILESCOc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1C1(O)CCC1
InChIInChI=1S/C20H18ClNO4/c1-26-18-7-11(3-4-15(18)20(25)5-2-6-20)12-8-13-14(19(23)24)10-22-17(13)9-16(12)21/h3-4,7-10,22,25H,2,5-6H2,1H3,(H,23,24)
InChIKeyKMRDDGOECBQZPA-UHFFFAOYSA-N
XLogP4.57
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate
CID 160691579
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 86698689
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid
CID 71767830
methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate
CID 86698700
6-chloro-5-[4-(2-methoxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765798
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366
6-fluoro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid
CID 71767831
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid
CID 166011724
6-chloro-5-[4-(pyrrolidin-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 123853411
1-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]cyclobutane-1-carboxylic acid
CID 86698747
6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid
CID 166011701

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid (CID 71766241) is 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid is COc1cc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)ccc1C1(O)CCC1.
What is the InChIKey of 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
The InChIKey is KMRDDGOECBQZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-26-18-7-11(3-4-15(18)20(25)5-2-6-20)12-8-13-14(19(23)24)10-22-17(13)9-16(12)21/h3-4,7-10,22,25H,2,5-6H2,1H3,(H,23,24).
What are the key properties of 6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 4.57, 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-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71766241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).