7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

C14H16ClNO4 — CID 85197002

IUPAC7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2c(Cl)cccc2CC1C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-14(2,3)20-13(19)16-10(12(17)18)7-8-5-4-6-9(15)11(8)16/h4-6,10H,7H2,1-3H3,(H,17,18)
InChIKeyCLZQLQWVULAABF-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.09
Rot. Bonds1

About 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 85197002) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID85197002
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2c(Cl)cccc2CC1C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-14(2,3)20-13(19)16-10(12(17)18)7-8-5-4-6-9(15)11(8)16/h4-6,10H,7H2,1-3H3,(H,17,18)
InChIKeyCLZQLQWVULAABF-UHFFFAOYSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-7-chloro-2-trimethylstannyl-2,3-dihydroindole-1-carboxylate
CID 10573956
tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10526899
tert-butyl 3-amino-8-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83763379
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
8-chloro-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 84624968
1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propan-2-yl-2,3-dihydroindole-2-carboxylic acid
CID 165438296
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
(2S,4R)-2-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096432
4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165445305
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (CID 85197002) is 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)OC(=O)N1c2c(Cl)cccc2CC1C(=O)O.
What is the InChIKey of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is CLZQLQWVULAABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-14(2,3)20-13(19)16-10(12(17)18)7-8-5-4-6-9(15)11(8)16/h4-6,10H,7H2,1-3H3,(H,17,18).
What are the key properties of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 85197002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).