2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid

C17H22N2O4 — CID 176759620

IUPAC2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
SMILESCN(C)Cc1c(C(=O)O)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12-9-7-6-8-11(12)14(15(20)21)13(19)10-18(4)5/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyLHLHTFQXHNUPHZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.18
Rot. Bonds3

About 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid

2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid (PubChem CID 176759620) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
PubChem CID176759620
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
SMILESCN(C)Cc1c(C(=O)O)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12-9-7-6-8-11(12)14(15(20)21)13(19)10-18(4)5/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyLHLHTFQXHNUPHZ-UHFFFAOYSA-N
XLogP3.18
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
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 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
CID 134947943
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid (CID 176759620) is 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid is CN(C)Cc1c(C(=O)O)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The InChIKey is LHLHTFQXHNUPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12-9-7-6-8-11(12)14(15(20)21)13(19)10-18(4)5/h6-9H,10H2,1-5H3,(H,20,21).
What are the key properties of 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 176759620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).