1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

C28H33ClN4 — CID 11048825

IUPAC1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(CCCC)NC(c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C28H33ClN4/c1-3-5-14-28(15-6-4-2)26-22(21-16-20(29)12-13-23(21)31-26)17-24(33-28)27-30-18-25(32-27)19-10-8-7-9-11-19/h7-13,16,18,24,31,33H,3-6,14-15,17H2,1-2H3,(H,30,32)
InChIKeyDBLQQFZKWOTGKW-UHFFFAOYSA-N
MW461.05 g/mol
LogP7.67
Rot. Bonds8

About 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11048825) has the molecular formula C28H33ClN4 and a molecular weight of 461.05 g/mol. Its IUPAC name is 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11048825
Molecular FormulaC28H33ClN4
Molecular Weight461.05 g/mol
Exact Mass460.24
IUPAC Name1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(CCCC)NC(c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C28H33ClN4/c1-3-5-14-28(15-6-4-2)26-22(21-16-20(29)12-13-23(21)31-26)17-24(33-28)27-30-18-25(32-27)19-10-8-7-9-11-19/h7-13,16,18,24,31,33H,3-6,14-15,17H2,1-2H3,(H,30,32)
InChIKeyDBLQQFZKWOTGKW-UHFFFAOYSA-N
XLogP7.67
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11048825) is 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCC1(CCCC)NC(c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DBLQQFZKWOTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4/c1-3-5-14-28(15-6-4-2)26-22(21-16-20(29)12-13-23(21)31-26)17-24(33-28)27-30-18-25(32-27)19-10-8-7-9-11-19/h7-13,16,18,24,31,33H,3-6,14-15,17H2,1-2H3,(H,30,32).
What are the key properties of 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 461.05 g/mol, XLogP of 7.67, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-6-chloro-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11048825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).