4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

C15H17NO4 — CID 125449025

IUPAC4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCc1cccc2c1cc(C(=O)O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C15H17NO4/c1-9-6-5-7-11-10(9)8-12(13(17)18)16(11)14(19)20-15(2,3)4/h5-8H,1-4H3,(H,17,18)
InChIKeyGHMMNXUOMVGQCD-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.43
Rot. Bonds1

About 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 125449025) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
PubChem CID125449025
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCc1cccc2c1cc(C(=O)O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C15H17NO4/c1-9-6-5-7-11-10(9)8-12(13(17)18)16(11)14(19)20-15(2,3)4/h5-8H,1-4H3,(H,17,18)
InChIKeyGHMMNXUOMVGQCD-UHFFFAOYSA-N
XLogP3.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
1-ethyl-4-methylindole-2-carboxylic acid
CID 53408213
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 125449025) is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is Cc1cccc2c1cc(C(=O)O)n2C(=O)OC(C)(C)C.
What is the InChIKey of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The InChIKey is GHMMNXUOMVGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-6-5-7-11-10(9)8-12(13(17)18)16(11)14(19)20-15(2,3)4/h5-8H,1-4H3,(H,17,18).
What are the key properties of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 125449025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).