N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine

C45H50N6O5 — CID 158484245

IUPACN,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine
SMILESCCOC(=O)c1cc2ccccc2[nH]1.CCOC(=O)c1cc2ccccc2n1C.CNC(=O)c1cc2ccccc2n1C.CNCc1cc2ccccc2n1C
InChIInChI=1S/C12H13NO2.C11H12N2O.C11H14N2.C11H11NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2;1-12-11(14)10-7-8-5-3-4-6-9(8)13(10)2;1-12-8-10-7-9-5-3-4-6-11(9)13(10)2;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h4-8H,3H2,1-2H3;3-7H,1-2H3,(H,12,14);3-7,12H,8H2,1-2H3;3-7,12H,2H2,1H3
InChIKeyHHWYHBPAZRHSMM-UHFFFAOYSA-N
MW754.93 g/mol
LogP8.14
Rot. Bonds7

About N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine

N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine (PubChem CID 158484245) has the molecular formula C45H50N6O5 and a molecular weight of 754.93 g/mol. Its IUPAC name is N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine.

Molecular Properties

Compound NameN,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine
PubChem CID158484245
Molecular FormulaC45H50N6O5
Molecular Weight754.93 g/mol
Exact Mass754.38
IUPAC NameN,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine
SMILESCCOC(=O)c1cc2ccccc2[nH]1.CCOC(=O)c1cc2ccccc2n1C.CNC(=O)c1cc2ccccc2n1C.CNCc1cc2ccccc2n1C
InChIInChI=1S/C12H13NO2.C11H12N2O.C11H14N2.C11H11NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2;1-12-11(14)10-7-8-5-3-4-6-9(8)13(10)2;1-12-8-10-7-9-5-3-4-6-11(9)13(10)2;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h4-8H,3H2,1-2H3;3-7H,1-2H3,(H,12,14);3-7,12H,8H2,1-2H3;3-7,12H,2H2,1H3
InChIKeyHHWYHBPAZRHSMM-UHFFFAOYSA-N
XLogP8.14
TPSA124.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 9807453
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 10650207
methyl (1R,12S)-10-(1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 15294326
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 155537892
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 10530006
4-{[4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 10770447
(R)-4-Dipropylcarbamoyl-4-[(1H-indole-2-carbonyl)-amino]-butyric acid benzyl ester
CID 14720386
2-(Diethylamino)ethyl 4-[5-methyl-3-(4-methylphenyl)-4-oxo-3H,4H,5H-pyridazino[4,5-B]indole-1-amido]benzoate
CID 16020197
(R)-4-Dicyclohexylcarbamoyl-4-[(1H-indole-2-carbonyl)-amino]-butyric acid benzyl ester
CID 44370505
{(S)-4-[(S)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-[(1H-indole-2-carbonyl)-amino]-butyl}-carbamic acid benzyl ester
CID 44400223
(S)-2-{(S)-5-Benzyloxycarbonylamino-2-[(1H-indole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionic acid
CID 44400355

Frequently Asked Questions

What is the IUPAC name of N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine?
The IUPAC name of N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine (CID 158484245) is N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine.
What is the SMILES notation for N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine?
The canonical SMILES for N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine is CCOC(=O)c1cc2ccccc2[nH]1.CCOC(=O)c1cc2ccccc2n1C.CNC(=O)c1cc2ccccc2n1C.CNCc1cc2ccccc2n1C.
What is the InChIKey of N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine?
The InChIKey is HHWYHBPAZRHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C11H12N2O.C11H14N2.C11H11NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2;1-12-11(14)10-7-8-5-3-4-6-9(8)13(10)2;1-12-8-10-7-9-5-3-4-6-11(9)13(10)2;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h4-8H,3H2,1-2H3;3-7H,1-2H3,(H,12,14);3-7,12H,8H2,1-2H3;3-7,12H,2H2,1H3.
What are the key properties of N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine?
N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine has a molecular weight of 754.93 g/mol, XLogP of 8.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine is sourced from PubChem (CID 158484245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).