N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide

C26H23N3O3 — CID 19058559

IUPACN-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C26H23N3O3/c1-2-32-24-11-7-6-10-20(24)16-23(29-25(30)19-8-4-3-5-9-19)26(31)28-21-13-12-18-14-15-27-22(18)17-21/h3-17,27H,2H2,1H3,(H,28,31)(H,29,30)/b23-16+
InChIKeyMWMRZRSQRAHJPI-XQNSMLJCSA-N
MW425.49 g/mol
LogP4.98
Rot. Bonds7

About N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19058559) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19058559
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C26H23N3O3/c1-2-32-24-11-7-6-10-20(24)16-23(29-25(30)19-8-4-3-5-9-19)26(31)28-21-13-12-18-14-15-27-22(18)17-21/h3-17,27H,2H2,1H3,(H,28,31)(H,29,30)/b23-16+
InChIKeyMWMRZRSQRAHJPI-XQNSMLJCSA-N
XLogP4.98
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 19058827
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187104
N-[(E)-1-(2,4-dichlorophenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 19058549
N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320025
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783447
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
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N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309805
N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320547
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783450

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 19058559) is N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MWMRZRSQRAHJPI-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-2-32-24-11-7-6-10-20(24)16-23(29-25(30)19-8-4-3-5-9-19)26(31)28-21-13-12-18-14-15-27-22(18)17-21/h3-17,27H,2H2,1H3,(H,28,31)(H,29,30)/b23-16+.
What are the key properties of N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-ethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19058559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).