2-(3-bromo-2-methylindol-1-yl)propanoic acid

C12H12BrNO2 — CID 62828881

IUPAC2-(3-bromo-2-methylindol-1-yl)propanoic acid
SMILESCc1c(Br)c2ccccc2n1C(C)C(=O)O
InChIInChI=1S/C12H12BrNO2/c1-7-11(13)9-5-3-4-6-10(9)14(7)8(2)12(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyMGMNJFPTWXXNLH-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.36
Rot. Bonds2

About 2-(3-bromo-2-methylindol-1-yl)propanoic acid

2-(3-bromo-2-methylindol-1-yl)propanoic acid (PubChem CID 62828881) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(3-bromo-2-methylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-methylindol-1-yl)propanoic acid
PubChem CID62828881
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(3-bromo-2-methylindol-1-yl)propanoic acid
SMILESCc1c(Br)c2ccccc2n1C(C)C(=O)O
InChIInChI=1S/C12H12BrNO2/c1-7-11(13)9-5-3-4-6-10(9)14(7)8(2)12(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyMGMNJFPTWXXNLH-UHFFFAOYSA-N
XLogP3.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Indole-1-acetic acid
CID 90448
3-(9H-carbazol-9-yl)propanoic acid
CID 219301
3-(2-Phenyl-1H-indol-1-yl)propanoic acid
CID 803793
1H-Indole-1-propionic acid
CID 81139
9-Carbazoleacetic acid
CID 2815870
3-(2,3-Dimethyl-1H-indol-1-yl)propanoic acid
CID 1096345
(2-phenyl-1H-indol-1-yl)acetic acid
CID 4303053
3-(2-Methyl-1H-indol-1-yl)propanoic acid
CID 3164611
(3-Cyano-2-methyl-indol-1-yl)-acetic acid
CID 653215
3-(1,2,3,4-Tetrahydro-carbazol-9-yl)-propionic acid
CID 778449
2-[2-[(4-Bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
CID 53373330
2-(3,4-Dihydro-1H-carbazol-9(2H)-yl)acetic acid
CID 1089490

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylindol-1-yl)propanoic acid?
The IUPAC name of 2-(3-bromo-2-methylindol-1-yl)propanoic acid (CID 62828881) is 2-(3-bromo-2-methylindol-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-2-methylindol-1-yl)propanoic acid?
The canonical SMILES for 2-(3-bromo-2-methylindol-1-yl)propanoic acid is Cc1c(Br)c2ccccc2n1C(C)C(=O)O.
What is the InChIKey of 2-(3-bromo-2-methylindol-1-yl)propanoic acid?
The InChIKey is MGMNJFPTWXXNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7-11(13)9-5-3-4-6-10(9)14(7)8(2)12(15)16/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of 2-(3-bromo-2-methylindol-1-yl)propanoic acid?
2-(3-bromo-2-methylindol-1-yl)propanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylindol-1-yl)propanoic acid is sourced from PubChem (CID 62828881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).