5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]

C30H35ClF2N4 — CID 168997616

IUPAC5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]
SMILESC=C1Nc2ccc(Cl)cc2C12CCN(CCCc1cc(C(F)F)c3c(c1)ncn3C1CC(C)(C)C1)CC2
InChIInChI=1S/C30H35ClF2N4/c1-19-30(24-15-21(31)6-7-25(24)35-19)8-11-36(12-9-30)10-4-5-20-13-23(28(32)33)27-26(14-20)34-18-37(27)22-16-29(2,3)17-22/h6-7,13-15,18,22,28,35H,1,4-5,8-12,16-17H2,2-3H3
InChIKeyZHRHJETXIXTFAB-UHFFFAOYSA-N
MW525.09 g/mol
LogP7.89
Rot. Bonds6

About 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]

5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine] (PubChem CID 168997616) has the molecular formula C30H35ClF2N4 and a molecular weight of 525.09 g/mol. Its IUPAC name is 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine].

Molecular Properties

Compound Name5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]
PubChem CID168997616
Molecular FormulaC30H35ClF2N4
Molecular Weight525.09 g/mol
Exact Mass524.25
IUPAC Name5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]
SMILESC=C1Nc2ccc(Cl)cc2C12CCN(CCCc1cc(C(F)F)c3c(c1)ncn3C1CC(C)(C)C1)CC2
InChIInChI=1S/C30H35ClF2N4/c1-19-30(24-15-21(31)6-7-25(24)35-19)8-11-36(12-9-30)10-4-5-20-13-23(28(32)33)27-26(14-20)34-18-37(27)22-16-29(2,3)17-22/h6-7,13-15,18,22,28,35H,1,4-5,8-12,16-17H2,2-3H3
InChIKeyZHRHJETXIXTFAB-UHFFFAOYSA-N
XLogP7.89
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]?
The IUPAC name of 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine] (CID 168997616) is 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine].
What is the SMILES notation for 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]?
The canonical SMILES for 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine] is C=C1Nc2ccc(Cl)cc2C12CCN(CCCc1cc(C(F)F)c3c(c1)ncn3C1CC(C)(C)C1)CC2.
What is the InChIKey of 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]?
The InChIKey is ZHRHJETXIXTFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N4/c1-19-30(24-15-21(31)6-7-25(24)35-19)8-11-36(12-9-30)10-4-5-20-13-23(28(32)33)27-26(14-20)34-18-37(27)22-16-29(2,3)17-22/h6-7,13-15,18,22,28,35H,1,4-5,8-12,16-17H2,2-3H3.
What are the key properties of 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine]?
5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine] has a molecular weight of 525.09 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[3-[7-(difluoromethyl)-1-(3,3-dimethylcyclobutyl)benzimidazol-5-yl]propyl]-2-methylidenespiro[1H-indole-3,4'-piperidine] is sourced from PubChem (CID 168997616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).