4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide

C29H21BrN8O7S — CID 157120953

IUPAC4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]cc([N+](=O)[O-])c12.NC(=O)c1ccc(Br)c2c([N+](=O)[O-])c[nH]c12
InChIInChI=1S/C20H15N5O4S.C9H6BrN3O3/c1-10-11(3-2-4-14(10)24-19(27)20-22-7-8-30-20)12-5-6-13(18(21)26)17-16(12)15(9-23-17)25(28)29;10-5-2-1-4(9(11)14)8-7(5)6(3-12-8)13(15)16/h2-9,23H,1H3,(H2,21,26)(H,24,27);1-3,12H,(H2,11,14)
InChIKeyAHYTYZFPPUOCPD-UHFFFAOYSA-N
MW705.51 g/mol
LogP5.80
Rot. Bonds7

About 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide

4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide (PubChem CID 157120953) has the molecular formula C29H21BrN8O7S and a molecular weight of 705.51 g/mol. Its IUPAC name is 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
PubChem CID157120953
Molecular FormulaC29H21BrN8O7S
Molecular Weight705.51 g/mol
Exact Mass704.04
IUPAC Name4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]cc([N+](=O)[O-])c12.NC(=O)c1ccc(Br)c2c([N+](=O)[O-])c[nH]c12
InChIInChI=1S/C20H15N5O4S.C9H6BrN3O3/c1-10-11(3-2-4-14(10)24-19(27)20-22-7-8-30-20)12-5-6-13(18(21)26)17-16(12)15(9-23-17)25(28)29;10-5-2-1-4(9(11)14)8-7(5)6(3-12-8)13(15)16/h2-9,23H,1H3,(H2,21,26)(H,24,27);1-3,12H,(H2,11,14)
InChIKeyAHYTYZFPPUOCPD-UHFFFAOYSA-N
XLogP5.80
TPSA246.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.51
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[3-[7-carbamoyl-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
CID 138641063
N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
CID 123654239
3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 47233812
5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
CID 115297130
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 123868798
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028
4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158617233
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 160893111
N-(2-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 110467924
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide (CID 157120953) is 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide is Cc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]cc([N+](=O)[O-])c12.NC(=O)c1ccc(Br)c2c([N+](=O)[O-])c[nH]c12.
What is the InChIKey of 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is AHYTYZFPPUOCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S.C9H6BrN3O3/c1-10-11(3-2-4-14(10)24-19(27)20-22-7-8-30-20)12-5-6-13(18(21)26)17-16(12)15(9-23-17)25(28)29;10-5-2-1-4(9(11)14)8-7(5)6(3-12-8)13(15)16/h2-9,23H,1H3,(H2,21,26)(H,24,27);1-3,12H,(H2,11,14).
What are the key properties of 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 705.51 g/mol, XLogP of 5.80, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 157120953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).