N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C27H25N3O4 — CID 19059503

IUPACN-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H25N3O4/c1-33-24-13-12-18(14-25(24)34-2)16-29-27(32)23(30-26(31)19-8-4-3-5-9-19)15-20-17-28-22-11-7-6-10-21(20)22/h3-15,17,28H,16H2,1-2H3,(H,29,32)(H,30,31)/b23-15-
InChIKeyKQEGLHLDQAWRSA-HAHDFKILSA-N
MW455.51 g/mol
LogP4.27
Rot. Bonds8

About N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19059503) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19059503
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H25N3O4/c1-33-24-13-12-18(14-25(24)34-2)16-29-27(32)23(30-26(31)19-8-4-3-5-9-19)15-20-17-28-22-11-7-6-10-21(20)22/h3-15,17,28H,16H2,1-2H3,(H,29,32)(H,30,31)/b23-15-
InChIKeyKQEGLHLDQAWRSA-HAHDFKILSA-N
XLogP4.27
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
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N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 87047412
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
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N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[2-(2-chlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
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N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 3990191
N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-[[(2R)-1-methoxypropan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 99935208

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19059503) is N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(CNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KQEGLHLDQAWRSA-HAHDFKILSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-33-24-13-12-18(14-25(24)34-2)16-29-27(32)23(30-26(31)19-8-4-3-5-9-19)15-20-17-28-22-11-7-6-10-21(20)22/h3-15,17,28H,16H2,1-2H3,(H,29,32)(H,30,31)/b23-15-.
What are the key properties of N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 455.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).