(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C30H35Cl2N3O3 — CID 11599317

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H35Cl2N3O3/c1-38-23-4-6-28-24(17-23)25(18-33-28)21-8-12-34(13-9-21)29(19-36)22-10-14-35(15-11-22)30(37)7-3-20-2-5-26(31)27(32)16-20/h2-7,16-18,21-22,29,33,36H,8-15,19H2,1H3/b7-3+
InChIKeyFCJXOAAUKSLZHR-XVNBXDOJSA-N
MW556.53 g/mol
LogP5.98
Rot. Bonds7

About (E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 11599317) has the molecular formula C30H35Cl2N3O3 and a molecular weight of 556.53 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-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-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID11599317
Molecular FormulaC30H35Cl2N3O3
Molecular Weight556.53 g/mol
Exact Mass555.21
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H35Cl2N3O3/c1-38-23-4-6-28-24(17-23)25(18-33-28)21-8-12-34(13-9-21)29(19-36)22-10-14-35(15-11-22)30(37)7-3-20-2-5-26(31)27(32)16-20/h2-7,16-18,21-22,29,33,36H,8-15,19H2,1H3/b7-3+
InChIKeyFCJXOAAUKSLZHR-XVNBXDOJSA-N
XLogP5.98
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-1-[4-(5-methoxy-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-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 11599317) is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-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-hydroxy-1-[4-(5-methoxy-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-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FCJXOAAUKSLZHR-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H35Cl2N3O3/c1-38-23-4-6-28-24(17-23)25(18-33-28)21-8-12-34(13-9-21)29(19-36)22-10-14-35(15-11-22)30(37)7-3-20-2-5-26(31)27(32)16-20/h2-7,16-18,21-22,29,33,36H,8-15,19H2,1H3/b7-3+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 556.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 11599317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).