N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide

C19H17N3O4 — CID 178187554

IUPACN-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide
SMILESCNC(=O)C1Cc2ccccc2N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4/c1-20-19(24)17-12-14-4-2-3-5-16(14)21(17)18(23)11-8-13-6-9-15(10-7-13)22(25)26/h2-11,17H,12H2,1H3,(H,20,24)/b11-8+
InChIKeyIBWWWNJPQMILEQ-DHZHZOJOSA-N
MW351.36 g/mol
LogP2.31
Rot. Bonds4

About N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide

N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 178187554) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide
PubChem CID178187554
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide
SMILESCNC(=O)C1Cc2ccccc2N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4/c1-20-19(24)17-12-14-4-2-3-5-16(14)21(17)18(23)11-8-13-6-9-15(10-7-13)22(25)26/h2-11,17H,12H2,1H3,(H,20,24)/b11-8+
InChIKeyIBWWWNJPQMILEQ-DHZHZOJOSA-N
XLogP2.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
CID 10108440
(2R)-1-acetyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 40805370
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606
methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 56548430
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852595
(2S)-1-(cyclopropanecarbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 51474982
1-(cyclopropanecarbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 18587960
tert-butyl (2S)-2-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 164829779
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
methyl 1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 175498967
methyl 1-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 175498970

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide (CID 178187554) is N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide is CNC(=O)C1Cc2ccccc2N1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is IBWWWNJPQMILEQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-20-19(24)17-12-14-4-2-3-5-16(14)21(17)18(23)11-8-13-6-9-15(10-7-13)22(25)26/h2-11,17H,12H2,1H3,(H,20,24)/b11-8+.
What are the key properties of N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide?
N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 178187554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).