N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide

C27H29N3O3 — CID 87047775

IUPACN-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CC4(C)CCCC3C4)c2c1
InChIInChI=1S/C27H29N3O3/c1-27-12-6-9-20(15-27)30(17-27)26(32)24(29-25(31)18-7-4-3-5-8-18)13-19-16-28-23-11-10-21(33-2)14-22(19)23/h3-5,7-8,10-11,13-14,16,20,28H,6,9,12,15,17H2,1-2H3,(H,29,31)/b24-13-
InChIKeyHWQQEKKMLPQIAM-CFRMEGHHSA-N
MW443.55 g/mol
LogP4.74
Rot. Bonds5

About N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 87047775) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID87047775
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CC4(C)CCCC3C4)c2c1
InChIInChI=1S/C27H29N3O3/c1-27-12-6-9-20(15-27)30(17-27)26(32)24(29-25(31)18-7-4-3-5-8-18)13-19-16-28-23-11-10-21(33-2)14-22(19)23/h3-5,7-8,10-11,13-14,16,20,28H,6,9,12,15,17H2,1-2H3,(H,29,31)/b24-13-
InChIKeyHWQQEKKMLPQIAM-CFRMEGHHSA-N
XLogP4.74
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
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)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 99935180
N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
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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
N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide
CID 124923111
N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047745
N-[(Z)-3-[2-(2-chlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047746
N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047723
N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124923886
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
N-[(E)-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658262
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658281
(E)-N-cyclopentyl-3-(5-methoxy-1H-indol-3-yl)prop-2-enamide
CID 71468192

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 87047775) is N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CC4(C)CCCC3C4)c2c1.
What is the InChIKey of N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HWQQEKKMLPQIAM-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27-12-6-9-20(15-27)30(17-27)26(32)24(29-25(31)18-7-4-3-5-8-18)13-19-16-28-23-11-10-21(33-2)14-22(19)23/h3-5,7-8,10-11,13-14,16,20,28H,6,9,12,15,17H2,1-2H3,(H,29,31)/b24-13-.
What are the key properties of N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).