1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid

C21H24N2O5 — CID 150406846

IUPAC1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Cn2c(C(=O)O)cc3c2CCCC3=O)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(27)22-14-9-7-13(8-10-14)12-23-16-5-4-6-18(24)15(16)11-17(23)19(25)26/h7-11H,4-6,12H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyHEYFXLMFWYTLHJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.10
Rot. Bonds4

About 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid

1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid (PubChem CID 150406846) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid
PubChem CID150406846
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Cn2c(C(=O)O)cc3c2CCCC3=O)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(27)22-14-9-7-13(8-10-14)12-23-16-5-4-6-18(24)15(16)11-17(23)19(25)26/h7-11H,4-6,12H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyHEYFXLMFWYTLHJ-UHFFFAOYSA-N
XLogP4.10
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid with MolForge

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Related Compounds

4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid
CID 139537897
2-hydroxyethyl 1-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylate
CID 139547915
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611
tert-butyl N-[4-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]phenyl]carbamate
CID 46556759
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid?
The IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid (CID 150406846) is 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(Cn2c(C(=O)O)cc3c2CCCC3=O)cc1.
What is the InChIKey of 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid?
The InChIKey is HEYFXLMFWYTLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)28-20(27)22-14-9-7-13(8-10-14)12-23-16-5-4-6-18(24)15(16)11-17(23)19(25)26/h7-11H,4-6,12H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid?
1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylic acid is sourced from PubChem (CID 150406846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).