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

C24H23FN6 — CID 70868360

IUPAC(3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCn1cc(C2N[C@@H](C3=NCC(c4ccc(F)cc4)N3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C24H23FN6/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,10,12H2,1H3,(H,26,30)/t20-,21?,22?/m1/s1
InChIKeyMVJYBMFMIHYRGD-ITAUSPCMSA-N
MW414.49 g/mol
LogP3.39
Rot. Bonds3

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

(3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 70868360) has the molecular formula C24H23FN6 and a molecular weight of 414.49 g/mol. Its IUPAC name is (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID70868360
Molecular FormulaC24H23FN6
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name(3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCn1cc(C2N[C@@H](C3=NCC(c4ccc(F)cc4)N3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C24H23FN6/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,10,12H2,1H3,(H,26,30)/t20-,21?,22?/m1/s1
InChIKeyMVJYBMFMIHYRGD-ITAUSPCMSA-N
XLogP3.39
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 70868360) is (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-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 (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cn1cc(C2N[C@@H](C3=NCC(c4ccc(F)cc4)N3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is MVJYBMFMIHYRGD-ITAUSPCMSA-N. The full InChI is InChI=1S/C24H23FN6/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,10,12H2,1H3,(H,26,30)/t20-,21?,22?/m1/s1.
What are the key properties of (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-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 414.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(4-fluorophenyl)-4,5-dihydro-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 70868360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).