5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid

C17H20N2O4 — CID 169468298

IUPAC5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-8-4-5-11-6-7-14-12(9-11)13(10-19-14)15(20)21/h4-7,9-10,19H,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyDNEOJGCFKISNDD-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.40
Rot. Bonds4

About 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid (PubChem CID 169468298) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
PubChem CID169468298
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-8-4-5-11-6-7-14-12(9-11)13(10-19-14)15(20)21/h4-7,9-10,19H,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyDNEOJGCFKISNDD-UHFFFAOYSA-N
XLogP3.40
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
5-(3-aminoprop-1-enyl)-1H-indole-3-carboxylic acid
CID 169464273
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
CID 170832942
5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170796928
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170487699
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169467243
2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
CID 169467897
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid (CID 169468298) is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid is CC(C)(C)OC(=O)NCC=Cc1ccc2[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid?
The InChIKey is DNEOJGCFKISNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-8-4-5-11-6-7-14-12(9-11)13(10-19-14)15(20)21/h4-7,9-10,19H,8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid?
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 169468298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).