4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate

4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate (PubChem CID 159705980) has the molecular formula C94H94BrN13O17 and a molecular weight of 1757.76 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate.

Molecular Properties

Compound Name	4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate
PubChem CID	159705980
Molecular Formula	C94H94BrN13O17
Molecular Weight	1757.76 g/mol
Exact Mass	1755.61
IUPAC Name	4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate
SMILES	CCC(=O)c1cn(CC)c2cc(OC)ccc12.CCNc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2n1CC.CCn1c(N)c(C(=O)OC)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)c2ccccc2)c2cc(OC)ccc21.CCn1cc(C(=O)c2ccccc2)c2ccc(OC)cc21
InChI	InChI=1S/C18H13BrN4O3.2C18H17NO2.C14H17N3O4.C14H17NO2.C12H13N3O4/c1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-17(15)19;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-10-9-14(21-2)11-17(15)19;1-4-15-13-12(14(18)21-3)10-7-6-9(17(19)20)8-11(10)16(13)5-2;1-4-14(16)12-9-15(5-2)13-8-10(17-3)6-7-11(12)13;1-3-14-9-6-7(15(17)18)4-5-8(9)10(11(14)13)12(16)19-2/h3-9H,2H2,1H3,(H,21,24);2*4-12H,3H2,1-2H3;6-8,15H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3;4-6H,3,13H2,1-2H3
InChIKey	NKCPSDGVIBDIHS-UHFFFAOYSA-N
XLogP	20.25
TPSA	381.44 Å²
H-Bond Donors	3
H-Bond Acceptors	26
Rotatable Bonds	24
Heavy Atoms	125
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.76
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate?

The IUPAC name of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate (CID 159705980) is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate.

What is the SMILES notation for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate?

The canonical SMILES for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate is CCC(=O)c1cn(CC)c2cc(OC)ccc12.CCNc1c(C(=O)OC)c2ccc([N+](=O)[O-])cc2n1CC.CCn1c(N)c(C(=O)OC)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)c2ccccc2)c2cc(OC)ccc21.CCn1cc(C(=O)c2ccccc2)c2ccc(OC)cc21.

What is the InChIKey of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate?

The InChIKey is NKCPSDGVIBDIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3.2C18H17NO2.C14H17N3O4.C14H17NO2.C12H13N3O4/c1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-17(15)19;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-10-9-14(21-2)11-17(15)19;1-4-15-13-12(14(18)21-3)10-7-6-9(17(19)20)8-11(10)16(13)5-2;1-4-14(16)12-9-15(5-2)13-8-10(17-3)6-7-11(12)13;1-3-14-9-6-7(15(17)18)4-5-8(9)10(11(14)13)12(16)19-2/h3-9H,2H2,1H3,(H,21,24);2*4-12H,3H2,1-2H3;6-8,15H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3;4-6H,3,13H2,1-2H3.

What are the key properties of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate?

Where does this data come from?

All data for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate;methyl 1-ethyl-2-(ethylamino)-6-nitroindole-3-carboxylate is sourced from PubChem (CID 159705980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).