(3S)-3-(1H-indol-3-yl)pentanoic acid

C13H15NO2 — CID 7446864

IUPAC(3S)-3-(1H-indol-3-yl)pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H15NO2/c1-2-9(7-13(15)16)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,2,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDDNYTSDLVZRUDW-VIFPVBQESA-N
MW217.27 g/mol
LogP3.14
Rot. Bonds4

About (3S)-3-(1H-indol-3-yl)pentanoic acid

(3S)-3-(1H-indol-3-yl)pentanoic acid (PubChem CID 7446864) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3S)-3-(1H-indol-3-yl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(1H-indol-3-yl)pentanoic acid
PubChem CID7446864
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3S)-3-(1H-indol-3-yl)pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H15NO2/c1-2-9(7-13(15)16)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,2,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDDNYTSDLVZRUDW-VIFPVBQESA-N
XLogP3.14
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1H-indol-3-yl)pentanoic acid
CID 12616752
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
5-bromo-6-chloro-3-(1H-indol-3-yl)octanoic acid
CID 67285080
2-(1H-indol-3-yl)butanedioic acid
CID 588708
4-(1H-indol-3-yl)-2-methylhexan-1-ol
CID 174277465
CID 178029923
CID 178029923
5-(1H-indol-3-yl)heptan-1-ol
CID 141488119
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
(3R)-3-(1H-indol-3-yl)-N-[(3R)-oxan-3-yl]pentanamide
CID 51497863
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
CID 116913114

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-3-yl)pentanoic acid?
The IUPAC name of (3S)-3-(1H-indol-3-yl)pentanoic acid (CID 7446864) is (3S)-3-(1H-indol-3-yl)pentanoic acid.
What is the SMILES notation for (3S)-3-(1H-indol-3-yl)pentanoic acid?
The canonical SMILES for (3S)-3-(1H-indol-3-yl)pentanoic acid is CC[C@@H](CC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-(1H-indol-3-yl)pentanoic acid?
The InChIKey is DDNYTSDLVZRUDW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-9(7-13(15)16)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,2,7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-(1H-indol-3-yl)pentanoic acid?
(3S)-3-(1H-indol-3-yl)pentanoic acid has a molecular weight of 217.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-indol-3-yl)pentanoic acid is sourced from PubChem (CID 7446864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).