2-[1-(3-bromopropyl)indol-3-yl]butanoic acid

C15H18BrNO2 — CID 175765301

IUPAC2-[1-(3-bromopropyl)indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1cn(CCCBr)c2ccccc12
InChIInChI=1S/C15H18BrNO2/c1-2-11(15(18)19)13-10-17(9-5-8-16)14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,18,19)
InChIKeyKMANOEFNOSALNB-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.00
Rot. Bonds6

About 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid

2-[1-(3-bromopropyl)indol-3-yl]butanoic acid (PubChem CID 175765301) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-(3-bromopropyl)indol-3-yl]butanoic acid
PubChem CID175765301
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name2-[1-(3-bromopropyl)indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1cn(CCCBr)c2ccccc12
InChIInChI=1S/C15H18BrNO2/c1-2-11(15(18)19)13-10-17(9-5-8-16)14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,18,19)
InChIKeyKMANOEFNOSALNB-UHFFFAOYSA-N
XLogP4.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1-ethylindol-3-yl)butanedioic acid
CID 1096245
2-(1-butylindol-3-yl)propanedioyl dichloride
CID 156786445
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
(2R)-2-(1-benzylindol-3-yl)butanedioic acid
CID 802057
2-(1-ethylindol-3-yl)propanedioyl dichloride
CID 156786457
2-[1-(3-ethoxypropyl)indol-3-yl]acetic acid
CID 65175428
2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one
CID 174634728
(1-butylindol-3-yl) propanoate
CID 174769322
3-(3-methylindol-1-yl)-2-phenylpropanoic acid
CID 63073735
2-isoquinolin-4-ylbutanoic acid
CID 63940915
N-benzyl-2-(1-propylindol-3-yl)sulfanylacetamide
CID 5163816

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid?
The IUPAC name of 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid (CID 175765301) is 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid.
What is the SMILES notation for 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid?
The canonical SMILES for 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid is CCC(C(=O)O)c1cn(CCCBr)c2ccccc12.
What is the InChIKey of 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid?
The InChIKey is KMANOEFNOSALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-2-11(15(18)19)13-10-17(9-5-8-16)14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid?
2-[1-(3-bromopropyl)indol-3-yl]butanoic acid has a molecular weight of 324.22 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromopropyl)indol-3-yl]butanoic acid is sourced from PubChem (CID 175765301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).