N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine

C35H32ClFN5+ — CID 123831496

IUPACN-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine
SMILESCc1cccc2c(C3Nc4ccccc4C34CCC([n+]3c(Nc5ccc(F)c(Cl)c5)[nH]c5ccccc53)CC4)c[nH]c12
InChIInChI=1S/C35H31ClFN5/c1-21-7-6-8-24-25(20-38-32(21)24)33-35(26-9-2-3-10-29(26)40-33)17-15-23(16-18-35)42-31-12-5-4-11-30(31)41-34(42)39-22-13-14-28(37)27(36)19-22/h2-14,19-20,23,33,38,40H,15-18H2,1H3,(H,39,41)/p+1
InChIKeyURZDNOJBPNVKPV-UHFFFAOYSA-O
MW577.13 g/mol
LogP9.00
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine

N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine (PubChem CID 123831496) has the molecular formula C35H32ClFN5+ and a molecular weight of 577.13 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine
PubChem CID123831496
Molecular FormulaC35H32ClFN5+
Molecular Weight577.13 g/mol
Exact Mass576.23
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine
SMILESCc1cccc2c(C3Nc4ccccc4C34CCC([n+]3c(Nc5ccc(F)c(Cl)c5)[nH]c5ccccc53)CC4)c[nH]c12
InChIInChI=1S/C35H31ClFN5/c1-21-7-6-8-24-25(20-38-32(21)24)33-35(26-9-2-3-10-29(26)40-33)17-15-23(16-18-35)42-31-12-5-4-11-30(31)41-34(42)39-22-13-14-28(37)27(36)19-22/h2-14,19-20,23,33,38,40H,15-18H2,1H3,(H,39,41)/p+1
InChIKeyURZDNOJBPNVKPV-UHFFFAOYSA-O
XLogP9.00
TPSA59.52 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine with MolForge

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Related Compounds

3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
6-Chloro-3-[3-(4-chloro-benzyl)-5-phenyl-3h-imidazol-4-yl]-1h-indole
CID 25105771
4-Chloro-N-[(R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-benzamidine
CID 10166743
5-[(4-chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-indole
CID 11522408
5-((3-chlorophenyl)(1H-imidazol-1-yl)methyl)-1H-indole
CID 44408288
4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline
CID 44533499
1-[[4-[2-(5-chloro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 44563175
6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole
CID 66561791
4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline
CID 72544430
6-fluoro-2-[3-[2-(6-fluoro-1H-indol-3-yl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazole
CID 137651107
6-fluoro-3-[5-[3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-2-yl]-1H-indole
CID 137662155
6-chloro-2-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)-1H-indole
CID 145951156

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine (CID 123831496) is N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine is Cc1cccc2c(C3Nc4ccccc4C34CCC([n+]3c(Nc5ccc(F)c(Cl)c5)[nH]c5ccccc53)CC4)c[nH]c12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine?
The InChIKey is URZDNOJBPNVKPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31ClFN5/c1-21-7-6-8-24-25(20-38-32(21)24)33-35(26-9-2-3-10-29(26)40-33)17-15-23(16-18-35)42-31-12-5-4-11-30(31)41-34(42)39-22-13-14-28(37)27(36)19-22/h2-14,19-20,23,33,38,40H,15-18H2,1H3,(H,39,41)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine?
N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine has a molecular weight of 577.13 g/mol, XLogP of 9.00, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine is sourced from PubChem (CID 123831496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).