1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone

C31H34N2OS — CID 58172869

IUPAC1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)C1=C(CCN2C(=O)Cc2cccs2)c2ccccc2C1
InChIInChI=1S/C31H34N2OS/c1-32(2)30(24-10-4-3-5-11-24)15-17-31(18-16-30)28-21-23-9-6-7-13-26(23)27(28)14-19-33(31)29(34)22-25-12-8-20-35-25/h3-13,20H,14-19,21-22H2,1-2H3
InChIKeyHXNHFZTVKZZCCP-UHFFFAOYSA-N
MW482.69 g/mol
LogP6.30
Rot. Bonds4

About 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone

1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone (PubChem CID 58172869) has the molecular formula C31H34N2OS and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
PubChem CID58172869
Molecular FormulaC31H34N2OS
Molecular Weight482.69 g/mol
Exact Mass482.24
IUPAC Name1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)C1=C(CCN2C(=O)Cc2cccs2)c2ccccc2C1
InChIInChI=1S/C31H34N2OS/c1-32(2)30(24-10-4-3-5-11-24)15-17-31(18-16-30)28-21-23-9-6-7-13-26(23)27(28)14-19-33(31)29(34)22-25-12-8-20-35-25/h3-13,20H,14-19,21-22H2,1-2H3
InChIKeyHXNHFZTVKZZCCP-UHFFFAOYSA-N
XLogP6.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone (CID 58172869) is 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone is CN(C)C1(c2ccccc2)CCC2(CC1)C1=C(CCN2C(=O)Cc2cccs2)c2ccccc2C1.
What is the InChIKey of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
The InChIKey is HXNHFZTVKZZCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2OS/c1-32(2)30(24-10-4-3-5-11-24)15-17-31(18-16-30)28-21-23-9-6-7-13-26(23)27(28)14-19-33(31)29(34)22-25-12-8-20-35-25/h3-13,20H,14-19,21-22H2,1-2H3.
What are the key properties of 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone?
1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 482.69 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(dimethylamino)-4'-phenylspiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,1'-cyclohexane]-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 58172869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).