(3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one

C29H30ClN3O2 — CID 10480621

IUPAC(3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one
SMILESCOc1ccc(/C=C2\C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H30ClN3O2/c1-35-25-12-10-22(11-13-25)20-27-26-8-2-3-9-28(26)33(29(27)34)15-5-14-31-16-18-32(19-17-31)24-7-4-6-23(30)21-24/h2-4,6-13,20-21H,5,14-19H2,1H3/b27-20-
InChIKeyRMNIFYDDXMZEBG-OOAXWGSJSA-N
MW488.03 g/mol
LogP5.45
Rot. Bonds7

About (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one

(3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one (PubChem CID 10480621) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one
PubChem CID10480621
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name(3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one
SMILESCOc1ccc(/C=C2\C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H30ClN3O2/c1-35-25-12-10-22(11-13-25)20-27-26-8-2-3-9-28(26)33(29(27)34)15-5-14-31-16-18-32(19-17-31)24-7-4-6-23(30)21-24/h2-4,6-13,20-21H,5,14-19H2,1H3/b27-20-
InChIKeyRMNIFYDDXMZEBG-OOAXWGSJSA-N
XLogP5.45
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one (CID 10480621) is (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one is COc1ccc(/C=C2\C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1.
What is the InChIKey of (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one?
The InChIKey is RMNIFYDDXMZEBG-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-35-25-12-10-22(11-13-25)20-27-26-8-2-3-9-28(26)33(29(27)34)15-5-14-31-16-18-32(19-17-31)24-7-4-6-23(30)21-24/h2-4,6-13,20-21H,5,14-19H2,1H3/b27-20-.
What are the key properties of (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one?
(3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one has a molecular weight of 488.03 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[(4-methoxyphenyl)methylidene]indol-2-one is sourced from PubChem (CID 10480621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).