1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone

C31H34ClN3OS — CID 66772375

IUPAC1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)Cc1cccs1
InChIInChI=1S/C31H34ClN3OS/c1-34(2)29(21-9-11-23(32)12-10-21)22-13-16-31(17-14-22)30-26(25-7-3-4-8-27(25)33-30)15-18-35(31)28(36)20-24-6-5-19-37-24/h3-12,19,22,29,33H,13-18,20H2,1-2H3
InChIKeyZCKJVCKKPFRGFU-UHFFFAOYSA-N
MW532.15 g/mol
LogP7.20
Rot. Bonds5

About 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone

1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone (PubChem CID 66772375) has the molecular formula C31H34ClN3OS and a molecular weight of 532.15 g/mol. Its IUPAC name is 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
PubChem CID66772375
Molecular FormulaC31H34ClN3OS
Molecular Weight532.15 g/mol
Exact Mass531.21
IUPAC Name1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)Cc1cccs1
InChIInChI=1S/C31H34ClN3OS/c1-34(2)29(21-9-11-23(32)12-10-21)22-13-16-31(17-14-22)30-26(25-7-3-4-8-27(25)33-30)15-18-35(31)28(36)20-24-6-5-19-37-24/h3-12,19,22,29,33H,13-18,20H2,1-2H3
InChIKeyZCKJVCKKPFRGFU-UHFFFAOYSA-N
XLogP7.20
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.15
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone (CID 66772375) is 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone is CN(C)C(c1ccc(Cl)cc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)Cc1cccs1.
What is the InChIKey of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
The InChIKey is ZCKJVCKKPFRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3OS/c1-34(2)29(21-9-11-23(32)12-10-21)22-13-16-31(17-14-22)30-26(25-7-3-4-8-27(25)33-30)15-18-35(31)28(36)20-24-6-5-19-37-24/h3-12,19,22,29,33H,13-18,20H2,1-2H3.
What are the key properties of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 532.15 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 66772375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).