3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H18BrClN2O4 — CID 170881257

IUPAC3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(Cl)[nH]c2cccc(Br)c12)C(=O)O
InChIInChI=1S/C16H18BrClN2O4/c1-16(2,3)24-15(23)20-11(14(21)22)7-8-12-9(17)5-4-6-10(12)19-13(8)18/h4-6,11,19H,7H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyJCPPELWBAVRTOJ-UHFFFAOYSA-N
MW417.69 g/mol
LogP4.10
Rot. Bonds4

About 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881257) has the molecular formula C16H18BrClN2O4 and a molecular weight of 417.69 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881257
Molecular FormulaC16H18BrClN2O4
Molecular Weight417.69 g/mol
Exact Mass416.01
IUPAC Name3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(Cl)[nH]c2cccc(Br)c12)C(=O)O
InChIInChI=1S/C16H18BrClN2O4/c1-16(2,3)24-15(23)20-11(14(21)22)7-8-12-9(17)5-4-6-10(12)19-13(8)18/h4-6,11,19H,7H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyJCPPELWBAVRTOJ-UHFFFAOYSA-N
XLogP4.10
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881077
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
3-[5-(2-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880966
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881257) is 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1c(Cl)[nH]c2cccc(Br)c12)C(=O)O.
What is the InChIKey of 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JCPPELWBAVRTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O4/c1-16(2,3)24-15(23)20-11(14(21)22)7-8-12-9(17)5-4-6-10(12)19-13(8)18/h4-6,11,19H,7H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 417.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).