N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide

C19H19N3O5S — CID 26769636

IUPACN,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5S/c1-20(2)28(26,27)17-7-8-18-15(13-17)10-11-21(18)19(23)9-6-14-4-3-5-16(12-14)22(24)25/h3-9,12-13H,10-11H2,1-2H3/b9-6+
InChIKeyVGMLLHPNSOHOLT-RMKNXTFCSA-N
MW401.44 g/mol
LogP2.45
Rot. Bonds5

About N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide

N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 26769636) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID26769636
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5S/c1-20(2)28(26,27)17-7-8-18-15(13-17)10-11-21(18)19(23)9-6-14-4-3-5-16(12-14)22(24)25/h3-9,12-13H,10-11H2,1-2H3/b9-6+
InChIKeyVGMLLHPNSOHOLT-RMKNXTFCSA-N
XLogP2.45
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N,N-dimethyl-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 37349622
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769517
(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19258980
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
N,N-dimethyl-1-(3-phenylpropanoyl)-2,3-dihydroindole-5-sulfonamide
CID 26769525
1-[3-(2,6-dichlorophenyl)propanoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 100602895
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
(E)-3-phenyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55438489
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 30861674
(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37161129

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide (CID 26769636) is N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is VGMLLHPNSOHOLT-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-20(2)28(26,27)17-7-8-18-15(13-17)10-11-21(18)19(23)9-6-14-4-3-5-16(12-14)22(24)25/h3-9,12-13H,10-11H2,1-2H3/b9-6+.
What are the key properties of N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide?
N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 401.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 26769636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).