4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole

C31H31NS — CID 177468500

IUPAC4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole
SMILESCC1(C)C(Sc2ccccc2)=C(c2ccccc2)c2c(C3CCCCC3)c3ccccc3n21
InChIInChI=1S/C31H31NS/c1-31(2)30(33-24-18-10-5-11-19-24)28(23-16-8-4-9-17-23)29-27(22-14-6-3-7-15-22)25-20-12-13-21-26(25)32(29)31/h4-5,8-13,16-22H,3,6-7,14-15H2,1-2H3
InChIKeyCHMAAIHLSXQOIC-UHFFFAOYSA-N
MW449.66 g/mol
LogP8.99
Rot. Bonds4

About 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole

4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole (PubChem CID 177468500) has the molecular formula C31H31NS and a molecular weight of 449.66 g/mol. Its IUPAC name is 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole.

Molecular Properties

Compound Name4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole
PubChem CID177468500
Molecular FormulaC31H31NS
Molecular Weight449.66 g/mol
Exact Mass449.22
IUPAC Name4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole
SMILESCC1(C)C(Sc2ccccc2)=C(c2ccccc2)c2c(C3CCCCC3)c3ccccc3n21
InChIInChI=1S/C31H31NS/c1-31(2)30(33-24-18-10-5-11-19-24)28(23-16-8-4-9-17-23)29-27(22-14-6-3-7-15-22)25-20-12-13-21-26(25)32(29)31/h4-5,8-13,16-22H,3,6-7,14-15H2,1-2H3
InChIKeyCHMAAIHLSXQOIC-UHFFFAOYSA-N
XLogP8.99
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-cyclohexyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole?
The IUPAC name of 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole (CID 177468500) is 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole.
What is the SMILES notation for 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole?
The canonical SMILES for 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole is CC1(C)C(Sc2ccccc2)=C(c2ccccc2)c2c(C3CCCCC3)c3ccccc3n21.
What is the InChIKey of 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole?
The InChIKey is CHMAAIHLSXQOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NS/c1-31(2)30(33-24-18-10-5-11-19-24)28(23-16-8-4-9-17-23)29-27(22-14-6-3-7-15-22)25-20-12-13-21-26(25)32(29)31/h4-5,8-13,16-22H,3,6-7,14-15H2,1-2H3.
What are the key properties of 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole?
4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole has a molecular weight of 449.66 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1,1-dimethyl-3-phenyl-2-phenylsulfanylpyrrolo[1,2-a]indole is sourced from PubChem (CID 177468500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).