(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone

C28H27ClN2O — CID 58641839

IUPAC(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCC(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H27ClN2O/c29-26-19-23(15-18-30-26)27(32)31-20-28(24-11-4-5-12-25(24)31)16-13-22(14-17-28)10-6-9-21-7-2-1-3-8-21/h1-9,11-12,15,18-19,22H,10,13-14,16-17,20H2/b9-6+
InChIKeyBBGTXMKGNZADHB-RMKNXTFCSA-N
MW442.99 g/mol
LogP6.93
Rot. Bonds4

About (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone

(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone (PubChem CID 58641839) has the molecular formula C28H27ClN2O and a molecular weight of 442.99 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
PubChem CID58641839
Molecular FormulaC28H27ClN2O
Molecular Weight442.99 g/mol
Exact Mass442.18
IUPAC Name(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCC(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H27ClN2O/c29-26-19-23(15-18-30-26)27(32)31-20-28(24-11-4-5-12-25(24)31)16-13-22(14-17-28)10-6-9-21-7-2-1-3-8-21/h1-9,11-12,15,18-19,22H,10,13-14,16-17,20H2/b9-6+
InChIKeyBBGTXMKGNZADHB-RMKNXTFCSA-N
XLogP6.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone (CID 58641839) is (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCC(C/C=C/c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?
The InChIKey is BBGTXMKGNZADHB-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H27ClN2O/c29-26-19-23(15-18-30-26)27(32)31-20-28(24-11-4-5-12-25(24)31)16-13-22(14-17-28)10-6-9-21-7-2-1-3-8-21/h1-9,11-12,15,18-19,22H,10,13-14,16-17,20H2/b9-6+.
What are the key properties of (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone has a molecular weight of 442.99 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[4'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,1'-cyclohexane]-1-yl]methanone is sourced from PubChem (CID 58641839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).