1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one

C26H30ClN3O — CID 67359164

IUPAC1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one
SMILESCc1c(C)n(C)c2c(Cn3c(=O)n(CC4CCCCC4)c4ccccc43)cc(Cl)cc12
InChIInChI=1S/C26H30ClN3O/c1-17-18(2)28(3)25-20(13-21(27)14-22(17)25)16-30-24-12-8-7-11-23(24)29(26(30)31)15-19-9-5-4-6-10-19/h7-8,11-14,19H,4-6,9-10,15-16H2,1-3H3
InChIKeySEKGDVYQZGFROU-UHFFFAOYSA-N
MW436.00 g/mol
LogP6.19
Rot. Bonds4

About 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one

1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one (PubChem CID 67359164) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one
PubChem CID67359164
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC Name1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one
SMILESCc1c(C)n(C)c2c(Cn3c(=O)n(CC4CCCCC4)c4ccccc43)cc(Cl)cc12
InChIInChI=1S/C26H30ClN3O/c1-17-18(2)28(3)25-20(13-21(27)14-22(17)25)16-30-24-12-8-7-11-23(24)29(26(30)31)15-19-9-5-4-6-10-19/h7-8,11-14,19H,4-6,9-10,15-16H2,1-3H3
InChIKeySEKGDVYQZGFROU-UHFFFAOYSA-N
XLogP6.19
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one?
The IUPAC name of 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one (CID 67359164) is 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one is Cc1c(C)n(C)c2c(Cn3c(=O)n(CC4CCCCC4)c4ccccc43)cc(Cl)cc12.
What is the InChIKey of 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one?
The InChIKey is SEKGDVYQZGFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-17-18(2)28(3)25-20(13-21(27)14-22(17)25)16-30-24-12-8-7-11-23(24)29(26(30)31)15-19-9-5-4-6-10-19/h7-8,11-14,19H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one?
1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one has a molecular weight of 436.00 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,2,3-trimethylindol-7-yl)methyl]-3-(cyclohexylmethyl)benzimidazol-2-one is sourced from PubChem (CID 67359164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).