(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one

C29H35N3O3 — CID 86776107

IUPAC(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C2CC3CCCCC3N2C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H35N3O3/c1-35-27-14-8-7-13-25(27)30-17-19-31(20-18-30)29(34)26-21-23-11-5-6-12-24(23)32(26)28(33)16-15-22-9-3-2-4-10-22/h2-4,7-10,13-16,23-24,26H,5-6,11-12,17-21H2,1H3/b16-15+
InChIKeyKJSWRXSAKVWKSA-FOCLMDBBSA-N
MW473.62 g/mol
LogP4.22
Rot. Bonds5

About (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 86776107) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
PubChem CID86776107
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C2CC3CCCCC3N2C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H35N3O3/c1-35-27-14-8-7-13-25(27)30-17-19-31(20-18-30)29(34)26-21-23-11-5-6-12-24(23)32(26)28(33)16-15-22-9-3-2-4-10-22/h2-4,7-10,13-16,23-24,26H,5-6,11-12,17-21H2,1H3/b16-15+
InChIKeyKJSWRXSAKVWKSA-FOCLMDBBSA-N
XLogP4.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
CID 86776117
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
3-(4-tert-butylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 3260557
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557519
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
[4-(2-methoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119826511
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889437

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one (CID 86776107) is (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one is COc1ccccc1N1CCN(C(=O)C2CC3CCCCC3N2C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KJSWRXSAKVWKSA-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-35-27-14-8-7-13-25(27)30-17-19-31(20-18-30)29(34)26-21-23-11-5-6-12-24(23)32(26)28(33)16-15-22-9-3-2-4-10-22/h2-4,7-10,13-16,23-24,26H,5-6,11-12,17-21H2,1H3/b16-15+.
What are the key properties of (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 473.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 86776107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).