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

C28H34N4 — CID 11112736

IUPAC(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(CCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeyFOBFICSYUINKAA-DEOSSOPVSA-N
MW426.61 g/mol
LogP7.02
Rot. Bonds8

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

(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11112736) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11112736
Molecular FormulaC28H34N4
Molecular Weight426.61 g/mol
Exact Mass426.28
IUPAC Name(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(CCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeyFOBFICSYUINKAA-DEOSSOPVSA-N
XLogP7.02
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11112736) is (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCC1(CCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is FOBFICSYUINKAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m0/s1.
What are the key properties of (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 426.61 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dibutyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).