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

C17H20N2O4 — CID 169468300

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-10-6-8-12-11-7-4-5-9-13(11)19-14(12)15(20)21/h4-9,19H,10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyGVEPRAYBWGEILA-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.40
Rot. Bonds4

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

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 169468300) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID169468300
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-10-6-8-12-11-7-4-5-9-13(11)19-14(12)15(20)21/h4-9,19H,10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyGVEPRAYBWGEILA-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

tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
CID 169468652
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
tert-butyl N-[3-(2H-indazol-3-yl)prop-2-enyl]carbamate
CID 169467636
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
tert-butyl N-[3-(2-ethoxynaphthalen-1-yl)prop-2-enyl]carbamate
CID 169468647
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid (CID 169468300) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)NCC=Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is GVEPRAYBWGEILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-10-6-8-12-11-7-4-5-9-13(11)19-14(12)15(20)21/h4-9,19H,10H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-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 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 169468300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).