N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide

C23H25N3O3 — CID 124658214

IUPACN-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC[C@H](COC)NC(=O)/C(=C\c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-3-18(15-29-2)25-23(28)21(26-22(27)16-9-5-4-6-10-16)13-17-14-24-20-12-8-7-11-19(17)20/h4-14,18,24H,3,15H2,1-2H3,(H,25,28)(H,26,27)/b21-13+/t18-/m1/s1
InChIKeyRFTCEXHRJGIVEQ-KOMLCTQHSA-N
MW391.47 g/mol
LogP3.48
Rot. Bonds8

About N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124658214) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID124658214
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC[C@H](COC)NC(=O)/C(=C\c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-3-18(15-29-2)25-23(28)21(26-22(27)16-9-5-4-6-10-16)13-17-14-24-20-12-8-7-11-19(17)20/h4-14,18,24H,3,15H2,1-2H3,(H,25,28)(H,26,27)/b21-13+/t18-/m1/s1
InChIKeyRFTCEXHRJGIVEQ-KOMLCTQHSA-N
XLogP3.48
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.48
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-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-[[(2R)-1-methoxypropan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 99935208
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
N-[(E)-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658262
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315872
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658281
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321650
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315864

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide (CID 124658214) is N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide is CC[C@H](COC)NC(=O)/C(=C\c1c[nH]c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RFTCEXHRJGIVEQ-KOMLCTQHSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-18(15-29-2)25-23(28)21(26-22(27)16-9-5-4-6-10-16)13-17-14-24-20-12-8-7-11-19(17)20/h4-14,18,24H,3,15H2,1-2H3,(H,25,28)(H,26,27)/b21-13+/t18-/m1/s1.
What are the key properties of N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 391.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124658214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).