(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C26H27FN4O — CID 127033869

IUPAC(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCn1cc(-c2ccc(F)cc2)nc1[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCOCC2)N1
InChIInChI=1S/C26H27FN4O/c1-31-15-23(16-6-8-18(27)9-7-16)30-26(31)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)17-10-12-32-13-11-17/h2-9,15,17,22,24,28-29H,10-14H2,1H3/t22-,24+/m1/s1
InChIKeyVXIPNVNAURJKTO-VWNXMTODSA-N
MW430.53 g/mol
LogP5.06
Rot. Bonds3

About (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127033869) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127033869
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCn1cc(-c2ccc(F)cc2)nc1[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCOCC2)N1
InChIInChI=1S/C26H27FN4O/c1-31-15-23(16-6-8-18(27)9-7-16)30-26(31)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)17-10-12-32-13-11-17/h2-9,15,17,22,24,28-29H,10-14H2,1H3/t22-,24+/m1/s1
InChIKeyVXIPNVNAURJKTO-VWNXMTODSA-N
XLogP5.06
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127033869) is (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cn1cc(-c2ccc(F)cc2)nc1[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCOCC2)N1.
What is the InChIKey of (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is VXIPNVNAURJKTO-VWNXMTODSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-31-15-23(16-6-8-18(27)9-7-16)30-26(31)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)17-10-12-32-13-11-17/h2-9,15,17,22,24,28-29H,10-14H2,1H3/t22-,24+/m1/s1.
What are the key properties of (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 430.53 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[4-(4-fluorophenyl)-1-methylimidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127033869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).