2-(4-chloro-1H-indol-3-yl)butanedioic acid

C12H10ClNO4 — CID 23513553

IUPAC2-(4-chloro-1H-indol-3-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C12H10ClNO4/c13-8-2-1-3-9-11(8)7(5-14-9)6(12(17)18)4-10(15)16/h1-3,5-6,14H,4H2,(H,15,16)(H,17,18)
InChIKeyVZWKOPIQQUIVII-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.46
Rot. Bonds4

About 2-(4-chloro-1H-indol-3-yl)butanedioic acid

2-(4-chloro-1H-indol-3-yl)butanedioic acid (PubChem CID 23513553) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-(4-chloro-1H-indol-3-yl)butanedioic acid.

Molecular Properties

Compound Name2-(4-chloro-1H-indol-3-yl)butanedioic acid
PubChem CID23513553
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name2-(4-chloro-1H-indol-3-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C12H10ClNO4/c13-8-2-1-3-9-11(8)7(5-14-9)6(12(17)18)4-10(15)16/h1-3,5-6,14H,4H2,(H,15,16)(H,17,18)
InChIKeyVZWKOPIQQUIVII-UHFFFAOYSA-N
XLogP2.46
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
CID 174256823
4-(4-chloro-1H-indol-3-yl)pentanoic acid
CID 115420859
4-chloro-3-propan-2-yl-1H-indole
CID 129292866
(1S)-1-(4-chloro-1H-indol-3-yl)propan-1-amine
CID 82758826
(1R,2R)-2-(4-chloro-1H-indol-3-yl)-1,2-diphenylethanol
CID 72707576
(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
CID 96783337
(3R)-3-(4-chloro-1H-indol-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 58088531
ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817212
(4-chloro-1H-indol-3-yl)-phenylmethanone
CID 12030231
4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole
CID 134968895
3-(4-chloro-1H-indol-3-yl)-N-methyl-3-thiophen-3-ylpropan-1-amine
CID 58088510

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-indol-3-yl)butanedioic acid?
The IUPAC name of 2-(4-chloro-1H-indol-3-yl)butanedioic acid (CID 23513553) is 2-(4-chloro-1H-indol-3-yl)butanedioic acid.
What is the SMILES notation for 2-(4-chloro-1H-indol-3-yl)butanedioic acid?
The canonical SMILES for 2-(4-chloro-1H-indol-3-yl)butanedioic acid is O=C(O)CC(C(=O)O)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 2-(4-chloro-1H-indol-3-yl)butanedioic acid?
The InChIKey is VZWKOPIQQUIVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c13-8-2-1-3-9-11(8)7(5-14-9)6(12(17)18)4-10(15)16/h1-3,5-6,14H,4H2,(H,15,16)(H,17,18).
What are the key properties of 2-(4-chloro-1H-indol-3-yl)butanedioic acid?
2-(4-chloro-1H-indol-3-yl)butanedioic acid has a molecular weight of 267.67 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1H-indol-3-yl)butanedioic acid is sourced from PubChem (CID 23513553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).