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

C30H38N4 — CID 73348311

IUPAC(3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCC1(CCCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C30H38N4/c1-3-5-12-18-30(19-13-6-4-2)28-24(23-16-10-11-17-25(23)32-28)20-26(34-30)29-31-21-27(33-29)22-14-8-7-9-15-22/h7-11,14-17,21,26,32,34H,3-6,12-13,18-20H2,1-2H3,(H,31,33)/t26-/m0/s1
InChIKeyDGSMSHNIDMODOQ-SANMLTNESA-N
MW454.66 g/mol
LogP7.80
Rot. Bonds10

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

(3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 73348311) has the molecular formula C30H38N4 and a molecular weight of 454.66 g/mol. Its IUPAC name is (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID73348311
Molecular FormulaC30H38N4
Molecular Weight454.66 g/mol
Exact Mass454.31
IUPAC Name(3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCC1(CCCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C30H38N4/c1-3-5-12-18-30(19-13-6-4-2)28-24(23-16-10-11-17-25(23)32-28)20-26(34-30)29-31-21-27(33-29)22-14-8-7-9-15-22/h7-11,14-17,21,26,32,34H,3-6,12-13,18-20H2,1-2H3,(H,31,33)/t26-/m0/s1
InChIKeyDGSMSHNIDMODOQ-SANMLTNESA-N
XLogP7.80
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 73348311) is (3S)-1,1-dipentyl-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-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCCC1(CCCCC)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DGSMSHNIDMODOQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N4/c1-3-5-12-18-30(19-13-6-4-2)28-24(23-16-10-11-17-25(23)32-28)20-26(34-30)29-31-21-27(33-29)22-14-8-7-9-15-22/h7-11,14-17,21,26,32,34H,3-6,12-13,18-20H2,1-2H3,(H,31,33)/t26-/m0/s1.
What are the key properties of (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 454.66 g/mol, XLogP of 7.80, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 73348311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).