(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C30H35Cl2N3O — CID 44534325

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1[nH]c2ccccc2c1CC1CCN(CC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c1-21-26(25-4-2-3-5-29(25)33-21)18-23-10-14-34(15-11-23)20-24-12-16-35(17-13-24)30(36)9-7-22-6-8-27(31)28(32)19-22/h2-9,19,23-24,33H,10-18,20H2,1H3/b9-7+
InChIKeyMDBVXWXYNUWUEX-VQHVLOKHSA-N
MW524.54 g/mol
LogP6.99
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44534325) has the molecular formula C30H35Cl2N3O and a molecular weight of 524.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID44534325
Molecular FormulaC30H35Cl2N3O
Molecular Weight524.54 g/mol
Exact Mass523.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1[nH]c2ccccc2c1CC1CCN(CC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c1-21-26(25-4-2-3-5-29(25)33-21)18-23-10-14-34(15-11-23)20-24-12-16-35(17-13-24)30(36)9-7-22-6-8-27(31)28(32)19-22/h2-9,19,23-24,33H,10-18,20H2,1H3/b9-7+
InChIKeyMDBVXWXYNUWUEX-VQHVLOKHSA-N
XLogP6.99
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11627840
(3,4-dichlorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298410
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
CID 3995234
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 9849217
6-Chloro-1-(4-methylphenyl)-2-(3-phenylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11661899
1-[(1S)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 11718901
2-(3,4-Dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 15697379
1-(4-chlorophenyl)-2-(3-cyclopentylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16031104
(2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 22397580
4-(4-chlorophenyl)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194850
(E)-N-(5-(4-(1H-indol-3-yl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296087
[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 44389674

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 44534325) is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is Cc1[nH]c2ccccc2c1CC1CCN(CC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MDBVXWXYNUWUEX-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c1-21-26(25-4-2-3-5-29(25)33-21)18-23-10-14-34(15-11-23)20-24-12-16-35(17-13-24)30(36)9-7-22-6-8-27(31)28(32)19-22/h2-9,19,23-24,33H,10-18,20H2,1H3/b9-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 524.54 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44534325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).