N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide

C21H21N3O6S — CID 47012427

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21N3O6S/c1-30-17-5-2-14(3-6-17)12-23(16-8-9-31(28,29)13-16)21(25)19-11-22-20-10-15(24(26)27)4-7-18(19)20/h2-7,10-11,16,22H,8-9,12-13H2,1H3
InChIKeyVOVPHAIAJHVWMF-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.91
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide (PubChem CID 47012427) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide
PubChem CID47012427
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21N3O6S/c1-30-17-5-2-14(3-6-17)12-23(16-8-9-31(28,29)13-16)21(25)19-11-22-20-10-15(24(26)27)4-7-18(19)20/h2-7,10-11,16,22H,8-9,12-13H2,1H3
InChIKeyVOVPHAIAJHVWMF-UHFFFAOYSA-N
XLogP2.91
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 3718652
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 19120331
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
CID 41008428
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 42278877

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide (CID 47012427) is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide is COc1ccc(CN(C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide?
The InChIKey is VOVPHAIAJHVWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-30-17-5-2-14(3-6-17)12-23(16-8-9-31(28,29)13-16)21(25)19-11-22-20-10-15(24(26)27)4-7-18(19)20/h2-7,10-11,16,22H,8-9,12-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide is sourced from PubChem (CID 47012427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).