5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide

C46H48N10O12 — CID 159850371

IUPAC5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])cc(C)c2[nH]1.Cc1cc(N)cc2cc(C(=O)N(C)C)[nH]c12.Cc1cc([N+](=O)[O-])cc2cc(C(=O)N(C)C)[nH]c12.Cc1cc([N+](=O)[O-])cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C12H13N3O3.C12H15N3O.C12H12N2O4.C10H8N2O4/c1-7-4-9(15(17)18)5-8-6-10(13-11(7)8)12(16)14(2)3;1-7-4-9(13)5-8-6-10(14-11(7)8)12(16)15(2)3;1-3-18-12(15)10-6-8-5-9(14(16)17)4-7(2)11(8)13-10;1-5-2-7(12(15)16)3-6-4-8(10(13)14)11-9(5)6/h4-6,13H,1-3H3;4-6,14H,13H2,1-3H3;4-6,13H,3H2,1-2H3;2-4,11H,1H3,(H,13,14)
InChIKeyNPVVNGUOUSKSPU-UHFFFAOYSA-N
MW932.95 g/mol
LogP8.49
Rot. Bonds8

About 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide

5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide (PubChem CID 159850371) has the molecular formula C46H48N10O12 and a molecular weight of 932.95 g/mol. Its IUPAC name is 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide
PubChem CID159850371
Molecular FormulaC46H48N10O12
Molecular Weight932.95 g/mol
Exact Mass932.35
IUPAC Name5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])cc(C)c2[nH]1.Cc1cc(N)cc2cc(C(=O)N(C)C)[nH]c12.Cc1cc([N+](=O)[O-])cc2cc(C(=O)N(C)C)[nH]c12.Cc1cc([N+](=O)[O-])cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C12H13N3O3.C12H15N3O.C12H12N2O4.C10H8N2O4/c1-7-4-9(15(17)18)5-8-6-10(13-11(7)8)12(16)14(2)3;1-7-4-9(13)5-8-6-10(14-11(7)8)12(16)15(2)3;1-3-18-12(15)10-6-8-5-9(14(16)17)4-7(2)11(8)13-10;1-5-2-7(12(15)16)3-6-4-8(10(13)14)11-9(5)6/h4-6,13H,1-3H3;4-6,14H,13H2,1-3H3;4-6,13H,3H2,1-2H3;2-4,11H,1H3,(H,13,14)
InChIKeyNPVVNGUOUSKSPU-UHFFFAOYSA-N
XLogP8.49
TPSA322.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.95
LogP ≤ 58.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 68636202
7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid
CID 68939417
ethanol;ethyl 4-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;methane;4-nitro-1H-indole-2-carbonitrile;6-nitro-1H-indole-2-carbonitrile;4-nitro-1H-indole-2-carboxamide;6-nitro-1H-indole-2-carboxamide;4-nitro-1H-indole-2-carboxylic acid;6-nitro-1H-indole-2-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 157677838
ethyl 3-methyl-7-(trifluoromethyl)-1H-indole-2-carboxylate;N-methyl-1-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]methanamine;3-methyl-7-(trifluoromethyl)-1H-indole-2-carbaldehyde;[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]methanol;2-(trifluoromethyl)aniline
CID 157987473
1,2-Bis[2-ethoxycarbonyl-3-(2-phthalimidoethyl)indol-5-yl]ethane
CID 13397863
Di(p-nitrobenzoyl)-[2,2'-dicarbethoxybis(5-indolyl)]methane
CID 129793226
Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1H-indole-2-carboxylate) ethanol hemisolvate
CID 168307238
ethyl 3-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate
CID 1418927
Ethyl-1-amino-5-{[1-methyl-5-nitro-1H-indol-2-yl) carbonyl] amino}-1H-indole-2-carboxylate
CID 24204472
methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394954
methyl 6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10483430
ethyl 5-[(5-nitro-1H-indole-2-carbonyl)amino]-1H-indole-2-carboxylate
CID 12082750

Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide?
The IUPAC name of 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide (CID 159850371) is 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide?
The canonical SMILES for 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide is CCOC(=O)c1cc2cc([N+](=O)[O-])cc(C)c2[nH]1.Cc1cc(N)cc2cc(C(=O)N(C)C)[nH]c12.Cc1cc([N+](=O)[O-])cc2cc(C(=O)N(C)C)[nH]c12.Cc1cc([N+](=O)[O-])cc2cc(C(=O)O)[nH]c12.
What is the InChIKey of 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide?
The InChIKey is NPVVNGUOUSKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C12H15N3O.C12H12N2O4.C10H8N2O4/c1-7-4-9(15(17)18)5-8-6-10(13-11(7)8)12(16)14(2)3;1-7-4-9(13)5-8-6-10(14-11(7)8)12(16)15(2)3;1-3-18-12(15)10-6-8-5-9(14(16)17)4-7(2)11(8)13-10;1-5-2-7(12(15)16)3-6-4-8(10(13)14)11-9(5)6/h4-6,13H,1-3H3;4-6,14H,13H2,1-3H3;4-6,13H,3H2,1-2H3;2-4,11H,1H3,(H,13,14).
What are the key properties of 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide?
5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide has a molecular weight of 932.95 g/mol, XLogP of 8.49, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,N,7-trimethyl-1H-indole-2-carboxamide;ethyl 7-methyl-5-nitro-1H-indole-2-carboxylate;7-methyl-5-nitro-1H-indole-2-carboxylic acid;N,N,7-trimethyl-5-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 159850371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).