(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C31H37Cl2N3O — CID 44533979

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1[nH]c2c(C)cccc2c1C1CCN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C31H37Cl2N3O/c1-21-4-3-5-26-30(22(2)34-31(21)26)25-13-16-35(17-14-25)15-10-23-11-18-36(19-12-23)29(37)9-7-24-6-8-27(32)28(33)20-24/h3-9,20,23,25,34H,10-19H2,1-2H3/b9-7+
InChIKeyFXYUQWYHOYJTBI-VQHVLOKHSA-N
MW538.56 g/mol
LogP7.61
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44533979) has the molecular formula C31H37Cl2N3O and a molecular weight of 538.56 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID44533979
Molecular FormulaC31H37Cl2N3O
Molecular Weight538.56 g/mol
Exact Mass537.23
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1[nH]c2c(C)cccc2c1C1CCN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C31H37Cl2N3O/c1-21-4-3-5-26-30(22(2)34-31(21)26)25-13-16-35(17-14-25)15-10-23-11-18-36(19-12-23)29(37)9-7-24-6-8-27(32)28(33)20-24/h3-9,20,23,25,34H,10-19H2,1-2H3/b9-7+
InChIKeyFXYUQWYHOYJTBI-VQHVLOKHSA-N
XLogP7.61
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 57.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 44533979) is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is Cc1[nH]c2c(C)cccc2c1C1CCN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FXYUQWYHOYJTBI-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H37Cl2N3O/c1-21-4-3-5-26-30(22(2)34-31(21)26)25-13-16-35(17-14-25)15-10-23-11-18-36(19-12-23)29(37)9-7-24-6-8-27(32)28(33)20-24/h3-9,20,23,25,34H,10-19H2,1-2H3/b9-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 538.56 g/mol, XLogP of 7.61, 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-[2-[4-(2,7-dimethyl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44533979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).