(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C24H21FN6 — CID 71457622

IUPAC(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCn1cc([C@@H]2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22+/m1/s1
InChIKeyUCGLIDADIQNGPX-IRLDBZIGSA-N
MW412.47 g/mol
LogP4.41
Rot. Bonds3

About (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 71457622) has the molecular formula C24H21FN6 and a molecular weight of 412.47 g/mol. Its IUPAC name is (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID71457622
Molecular FormulaC24H21FN6
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCn1cc([C@@H]2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22+/m1/s1
InChIKeyUCGLIDADIQNGPX-IRLDBZIGSA-N
XLogP4.41
TPSA74.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 71457622) is (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cn1cc([C@@H]2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is UCGLIDADIQNGPX-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22+/m1/s1.
What are the key properties of (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 412.47 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 71457622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).