3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid

C19H17BrN2O3 — CID 119192479

IUPAC3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCc1ccc2cc(C(=O)NC(CC(=O)O)c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C19H17BrN2O3/c1-11-5-6-13-9-17(21-15(13)7-11)19(25)22-16(10-18(23)24)12-3-2-4-14(20)8-12/h2-9,16,21H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyURFRBDGURBSRMX-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.18
Rot. Bonds5

About 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid

3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 119192479) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID119192479
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCc1ccc2cc(C(=O)NC(CC(=O)O)c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C19H17BrN2O3/c1-11-5-6-13-9-17(21-15(13)7-11)19(25)22-16(10-18(23)24)12-3-2-4-14(20)8-12/h2-9,16,21H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyURFRBDGURBSRMX-UHFFFAOYSA-N
XLogP4.18
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 124699211
methyl (3R)-3-(3-bromophenyl)-3-[(6-chloro-1H-indole-2-carbonyl)amino]propanoate
CID 166373423
6-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 110847855
methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 46549528
N-(2-anilino-2-oxo-1-phenylethyl)-6-methyl-1H-indole-2-carboxamide
CID 55963560
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 97233805
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
N-(2,6-dimethylphenyl)-6-methyl-1H-indole-2-carboxamide
CID 113207344
N-(hydroxymethyl)-6-methyl-1H-indole-2-carboxamide
CID 177170209
N-[(2S)-1-cyanopropan-2-yl]-6-methyl-1H-indole-2-carboxamide
CID 95297875
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid (CID 119192479) is 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid is Cc1ccc2cc(C(=O)NC(CC(=O)O)c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is URFRBDGURBSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-11-5-6-13-9-17(21-15(13)7-11)19(25)22-16(10-18(23)24)12-3-2-4-14(20)8-12/h2-9,16,21H,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 401.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119192479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).