(3S)-3-(1H-indol-7-yl)butanoic acid

C12H13NO2 — CID 96762196

IUPAC(3S)-3-(1H-indol-7-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H13NO2/c1-8(7-11(14)15)10-4-2-3-9-5-6-13-12(9)10/h2-6,8,13H,7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyGJNRVEKRYONNFK-QMMMGPOBSA-N
MW203.24 g/mol
LogP2.75
Rot. Bonds3

About (3S)-3-(1H-indol-7-yl)butanoic acid

(3S)-3-(1H-indol-7-yl)butanoic acid (PubChem CID 96762196) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S)-3-(1H-indol-7-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(1H-indol-7-yl)butanoic acid
PubChem CID96762196
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3S)-3-(1H-indol-7-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H13NO2/c1-8(7-11(14)15)10-4-2-3-9-5-6-13-12(9)10/h2-6,8,13H,7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyGJNRVEKRYONNFK-QMMMGPOBSA-N
XLogP2.75
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-3-(1H-indol-7-yl)butanoic acid
CID 82614844
2-(1H-indol-7-yl)-3-methylbutanoic acid
CID 82614338
3-naphthalen-1-ylbutanoic acid
CID 43211329
1-amino-1-(1H-indol-7-yl)propan-2-one
CID 55270531
2-hydroxy-2-(1H-indol-7-yl)acetic acid
CID 82403712
4-amino-4-(1H-indol-7-yl)butanoic acid
CID 82614845
1-(1H-indol-7-yl)ethanamine
CID 68767780
methyl (3R)-3-amino-3-(1H-indol-7-yl)propanoate
CID 165356161
3-(7-propan-2-yl-1H-indol-3-yl)butanoic acid
CID 76846716
(1S)-1-(1H-indol-7-yl)propan-1-amine
CID 55254624
3-[(1H-indole-7-carbonylamino)methyl]pentanoic acid
CID 81066304
3-(2-chlorophenyl)butanoic acid
CID 54775987

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-7-yl)butanoic acid?
The IUPAC name of (3S)-3-(1H-indol-7-yl)butanoic acid (CID 96762196) is (3S)-3-(1H-indol-7-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(1H-indol-7-yl)butanoic acid?
The canonical SMILES for (3S)-3-(1H-indol-7-yl)butanoic acid is C[C@@H](CC(=O)O)c1cccc2cc[nH]c12.
What is the InChIKey of (3S)-3-(1H-indol-7-yl)butanoic acid?
The InChIKey is GJNRVEKRYONNFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(7-11(14)15)10-4-2-3-9-5-6-13-12(9)10/h2-6,8,13H,7H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-(1H-indol-7-yl)butanoic acid?
(3S)-3-(1H-indol-7-yl)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-indol-7-yl)butanoic acid is sourced from PubChem (CID 96762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).