6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]

C31H35N3O — CID 174981061

IUPAC6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]
SMILESCOc1ccc(N2CCN(c3ccc4c(c3)N(C)C3(C=Cc5ccccc5C3)C4(C)C)CC2)cc1
InChIInChI=1S/C31H35N3O/c1-30(2)28-14-11-26(34-19-17-33(18-20-34)25-9-12-27(35-4)13-10-25)21-29(28)32(3)31(30)16-15-23-7-5-6-8-24(23)22-31/h5-16,21H,17-20,22H2,1-4H3
InChIKeyJFXGQOKGRGVJHY-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.76
Rot. Bonds3

About 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]

6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole] (PubChem CID 174981061) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole].

Molecular Properties

Compound Name6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]
PubChem CID174981061
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]
SMILESCOc1ccc(N2CCN(c3ccc4c(c3)N(C)C3(C=Cc5ccccc5C3)C4(C)C)CC2)cc1
InChIInChI=1S/C31H35N3O/c1-30(2)28-14-11-26(34-19-17-33(18-20-34)25-9-12-27(35-4)13-10-25)21-29(28)32(3)31(30)16-15-23-7-5-6-8-24(23)22-31/h5-16,21H,17-20,22H2,1-4H3
InChIKeyJFXGQOKGRGVJHY-UHFFFAOYSA-N
XLogP5.76
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]?
The IUPAC name of 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole] (CID 174981061) is 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole].
What is the SMILES notation for 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]?
The canonical SMILES for 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole] is COc1ccc(N2CCN(c3ccc4c(c3)N(C)C3(C=Cc5ccccc5C3)C4(C)C)CC2)cc1.
What is the InChIKey of 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]?
The InChIKey is JFXGQOKGRGVJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-30(2)28-14-11-26(34-19-17-33(18-20-34)25-9-12-27(35-4)13-10-25)21-29(28)32(3)31(30)16-15-23-7-5-6-8-24(23)22-31/h5-16,21H,17-20,22H2,1-4H3.
What are the key properties of 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole]?
6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole] has a molecular weight of 465.64 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[4-(4-methoxyphenyl)piperazin-1-yl]-1',3',3'-trimethylspiro[1H-naphthalene-2,2'-indole] is sourced from PubChem (CID 174981061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).