(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one

C35H39N3O — CID 45481005

IUPAC(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C35H39N3O/c39-35(15-12-27-10-13-30(14-11-27)29-6-2-1-3-7-29)38-24-17-28(18-25-38)16-21-37-22-19-31(20-23-37)33-26-36-34-9-5-4-8-32(33)34/h1-15,26,28,31,36H,16-25H2/b15-12+
InChIKeyMOIKFOFBLRHJTR-NTCAYCPXSA-N
MW517.72 g/mol
LogP7.36
Rot. Bonds7

About (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one

(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 45481005) has the molecular formula C35H39N3O and a molecular weight of 517.72 g/mol. Its IUPAC name is (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
PubChem CID45481005
Molecular FormulaC35H39N3O
Molecular Weight517.72 g/mol
Exact Mass517.31
IUPAC Name(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C35H39N3O/c39-35(15-12-27-10-13-30(14-11-27)29-6-2-1-3-7-29)38-24-17-28(18-25-38)16-21-37-22-19-31(20-23-37)33-26-36-34-9-5-4-8-32(33)34/h1-15,26,28,31,36H,16-25H2/b15-12+
InChIKeyMOIKFOFBLRHJTR-NTCAYCPXSA-N
XLogP7.36
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 44534136
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 142173273
4-[(E)-3-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002182
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
3-[4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl]-1H-indole
CID 10667957
(2E,4E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-5-phenylpenta-2,4-dienamide
CID 44533348
N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide
CID 44534310
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
3-[1-(2-pyrrolidin-2-ylethyl)piperidin-4-yl]-1H-indole
CID 67426458
2-[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67775708
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 57344296

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one (CID 45481005) is (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is MOIKFOFBLRHJTR-NTCAYCPXSA-N. The full InChI is InChI=1S/C35H39N3O/c39-35(15-12-27-10-13-30(14-11-27)29-6-2-1-3-7-29)38-24-17-28(18-25-38)16-21-37-22-19-31(20-23-37)33-26-36-34-9-5-4-8-32(33)34/h1-15,26,28,31,36H,16-25H2/b15-12+.
What are the key properties of (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one?
(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 517.72 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 45481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).