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

C16H19ClN2O4 — CID 22309410

IUPAC3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2cccc(Cl)c12)C(=O)O
InChIInChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)19-12(14(20)21)7-9-8-18-11-6-4-5-10(17)13(9)11/h4-6,8,12,18H,7H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCXDHWYUFASUIHW-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.34
Rot. Bonds4

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

3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22309410) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22309410
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2cccc(Cl)c12)C(=O)O
InChIInChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)19-12(14(20)21)7-9-8-18-11-6-4-5-10(17)13(9)11/h4-6,8,12,18H,7H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCXDHWYUFASUIHW-UHFFFAOYSA-N
XLogP3.34
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11036086
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 131751011
(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 154350626
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881257
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22309410) is 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1c[nH]c2cccc(Cl)c12)C(=O)O.
What is the InChIKey of 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CXDHWYUFASUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)19-12(14(20)21)7-9-8-18-11-6-4-5-10(17)13(9)11/h4-6,8,12,18H,7H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 338.79 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22309410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).