6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid

C17H12ClNO4 — CID 129225366

IUPAC6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C17H12ClNO4/c18-13-7-14-11(12(8-19-14)17(20)21)6-10(13)9-1-2-15-16(5-9)23-4-3-22-15/h1-2,5-8,19H,3-4H2,(H,20,21)
InChIKeyRLDITSIAWKANIO-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.96
Rot. Bonds2

About 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid

6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid (PubChem CID 129225366) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
PubChem CID129225366
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C17H12ClNO4/c18-13-7-14-11(12(8-19-14)17(20)21)6-10(13)9-1-2-15-16(5-9)23-4-3-22-15/h1-2,5-8,19H,3-4H2,(H,20,21)
InChIKeyRLDITSIAWKANIO-UHFFFAOYSA-N
XLogP3.96
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
6-chloro-5-[4-(2-methoxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765798
6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 71766241
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
8-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
CID 4603899
6-(2-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306172
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 72710547
6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 86698685
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
6-chloro-5-[4-(pyrrolidin-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 123853411
5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
CID 151017511

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid (CID 129225366) is 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OCCO4)cc12.
What is the InChIKey of 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid?
The InChIKey is RLDITSIAWKANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-13-7-14-11(12(8-19-14)17(20)21)6-10(13)9-1-2-15-16(5-9)23-4-3-22-15/h1-2,5-8,19H,3-4H2,(H,20,21).
What are the key properties of 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid?
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid has a molecular weight of 329.74 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 129225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).