3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid

C13H15BrN2O2 — CID 167896042

IUPAC3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C13H15BrN2O2/c1-8(4-13(17)18)15-7-11-5-9-2-3-10(14)6-12(9)16-11/h2-3,5-6,8,15-16H,4,7H2,1H3,(H,17,18)
InChIKeyACLRBRVLEPAYTP-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.88
Rot. Bonds5

About 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid

3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid (PubChem CID 167896042) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid
PubChem CID167896042
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C13H15BrN2O2/c1-8(4-13(17)18)15-7-11-5-9-2-3-10(14)6-12(9)16-11/h2-3,5-6,8,15-16H,4,7H2,1H3,(H,17,18)
InChIKeyACLRBRVLEPAYTP-UHFFFAOYSA-N
XLogP2.88
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-bromo-1H-indol-2-yl)propanoic acid
CID 115004482
2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188263
6-bromo-2-(ethylsulfonylmethyl)-1H-indole
CID 117180107
6-bromo-2-octyl-1H-indole
CID 86224131
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
CID 119955170
3-[(2,4-dibromobenzoyl)amino]butanoic acid
CID 107937736
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
CID 119191208
3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230789
4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid
CID 122010276
(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
CID 69296115

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid?
The IUPAC name of 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid (CID 167896042) is 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid?
The canonical SMILES for 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid is CC(CC(=O)O)NCc1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid?
The InChIKey is ACLRBRVLEPAYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8(4-13(17)18)15-7-11-5-9-2-3-10(14)6-12(9)16-11/h2-3,5-6,8,15-16H,4,7H2,1H3,(H,17,18).
What are the key properties of 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid?
3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid has a molecular weight of 311.18 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 167896042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).