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

C35H40N4O — CID 11049745

IUPAC1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(CCCC)NC(c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C35H40N4O/c1-3-5-19-35(20-6-4-2)33-29(22-31(39-35)34-36-23-32(38-34)26-15-11-8-12-16-26)28-21-27(17-18-30(28)37-33)40-24-25-13-9-7-10-14-25/h7-18,21,23,31,37,39H,3-6,19-20,22,24H2,1-2H3,(H,36,38)
InChIKeyFDJQARYJQHXLKI-UHFFFAOYSA-N
MW532.73 g/mol
LogP8.60
Rot. Bonds11

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

1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11049745) has the molecular formula C35H40N4O and a molecular weight of 532.73 g/mol. Its IUPAC name is 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11049745
Molecular FormulaC35H40N4O
Molecular Weight532.73 g/mol
Exact Mass532.32
IUPAC Name1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(CCCC)NC(c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C35H40N4O/c1-3-5-19-35(20-6-4-2)33-29(22-31(39-35)34-36-23-32(38-34)26-15-11-8-12-16-26)28-21-27(17-18-30(28)37-33)40-24-25-13-9-7-10-14-25/h7-18,21,23,31,37,39H,3-6,19-20,22,24H2,1-2H3,(H,36,38)
InChIKeyFDJQARYJQHXLKI-UHFFFAOYSA-N
XLogP8.60
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11049745) is 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCC1(CCCC)NC(c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccc(OCc3ccccc3)cc21.
What is the InChIKey of 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is FDJQARYJQHXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O/c1-3-5-19-35(20-6-4-2)33-29(22-31(39-35)34-36-23-32(38-34)26-15-11-8-12-16-26)28-21-27(17-18-30(28)37-33)40-24-25-13-9-7-10-14-25/h7-18,21,23,31,37,39H,3-6,19-20,22,24H2,1-2H3,(H,36,38).
What are the key properties of 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole?
1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 532.73 g/mol, XLogP of 8.60, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-6-phenylmethoxy-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11049745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).