2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid

C14H15BrN2O2 — CID 65060268

IUPAC2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid
SMILESO=C(O)C(NCc1c[nH]c2ccc(Br)cc12)C1CC1
InChIInChI=1S/C14H15BrN2O2/c15-10-3-4-12-11(5-10)9(6-16-12)7-17-13(14(18)19)8-1-2-8/h3-6,8,13,16-17H,1-2,7H2,(H,18,19)
InChIKeyOJDARBQALPJCNQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.88
Rot. Bonds5

About 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid

2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid (PubChem CID 65060268) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid
PubChem CID65060268
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid
SMILESO=C(O)C(NCc1c[nH]c2ccc(Br)cc12)C1CC1
InChIInChI=1S/C14H15BrN2O2/c15-10-3-4-12-11(5-10)9(6-16-12)7-17-13(14(18)19)8-1-2-8/h3-6,8,13,16-17H,1-2,7H2,(H,18,19)
InChIKeyOJDARBQALPJCNQ-UHFFFAOYSA-N
XLogP2.88
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
CID 175064494
3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948
2-[(3-bromothiophen-2-yl)methylamino]-2-cyclopropylacetic acid
CID 62697507
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
5-bromo-3-(cyclobutylmethyl)-1H-indole
CID 106985526
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid (CID 65060268) is 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid is O=C(O)C(NCc1c[nH]c2ccc(Br)cc12)C1CC1.
What is the InChIKey of 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid?
The InChIKey is OJDARBQALPJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-10-3-4-12-11(5-10)9(6-16-12)7-17-13(14(18)19)8-1-2-8/h3-6,8,13,16-17H,1-2,7H2,(H,18,19).
What are the key properties of 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid?
2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid has a molecular weight of 323.19 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 2-[(5-bromo-1H-indol-3-yl)methylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 65060268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).