N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C34H30N4O4S — CID 19059465

IUPACN-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30N4O4S/c1-2-42-31-15-9-8-14-29(31)37-32(39)22-43-26-18-16-25(17-19-26)36-34(41)30(38-33(40)23-10-4-3-5-11-23)20-24-21-35-28-13-7-6-12-27(24)28/h3-21,35H,2,22H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b30-20-
InChIKeyAXSSTDZJAPQFRQ-COEJQBHMSA-N
MW590.71 g/mol
LogP6.71
Rot. Bonds11

About N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19059465) has the molecular formula C34H30N4O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19059465
Molecular FormulaC34H30N4O4S
Molecular Weight590.71 g/mol
Exact Mass590.20
IUPAC NameN-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30N4O4S/c1-2-42-31-15-9-8-14-29(31)37-32(39)22-43-26-18-16-25(17-19-26)36-34(41)30(38-33(40)23-10-4-3-5-11-23)20-24-21-35-28-13-7-6-12-27(24)28/h3-21,35H,2,22H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b30-20-
InChIKeyAXSSTDZJAPQFRQ-COEJQBHMSA-N
XLogP6.71
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059467
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187128
N-[(E)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658020
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187104
N-[(E)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658336
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187136
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19315799
N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315772
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19059419
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315754
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19059465) is N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AXSSTDZJAPQFRQ-COEJQBHMSA-N. The full InChI is InChI=1S/C34H30N4O4S/c1-2-42-31-15-9-8-14-29(31)37-32(39)22-43-26-18-16-25(17-19-26)36-34(41)30(38-33(40)23-10-4-3-5-11-23)20-24-21-35-28-13-7-6-12-27(24)28/h3-21,35H,2,22H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b30-20-.
What are the key properties of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 590.71 g/mol, XLogP of 6.71, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).