2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol

C21H23F2N3O2 — CID 71277732

IUPAC2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(O)c2cccnc2)CC(C(F)F)N(C)C1
InChIInChI=1S/C21H23F2N3O2/c1-13-5-6-17-15(8-13)16-11-25(2)19(20(22)23)9-18(16)26(17)12-21(27,28)14-4-3-7-24-10-14/h3-8,10,19-20,27-28H,9,11-12H2,1-2H3
InChIKeyCLVWHSZGXCUSTJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.80
Rot. Bonds4

About 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol

2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol (PubChem CID 71277732) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol
PubChem CID71277732
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(O)c2cccnc2)CC(C(F)F)N(C)C1
InChIInChI=1S/C21H23F2N3O2/c1-13-5-6-17-15(8-13)16-11-25(2)19(20(22)23)9-18(16)26(17)12-21(27,28)14-4-3-7-24-10-14/h3-8,10,19-20,27-28H,9,11-12H2,1-2H3
InChIKeyCLVWHSZGXCUSTJ-UHFFFAOYSA-N
XLogP2.80
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol?
The IUPAC name of 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol (CID 71277732) is 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol.
What is the SMILES notation for 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol?
The canonical SMILES for 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol is Cc1ccc2c(c1)c1c(n2CC(O)(O)c2cccnc2)CC(C(F)F)N(C)C1.
What is the InChIKey of 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol?
The InChIKey is CLVWHSZGXCUSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-13-5-6-17-15(8-13)16-11-25(2)19(20(22)23)9-18(16)26(17)12-21(27,28)14-4-3-7-24-10-14/h3-8,10,19-20,27-28H,9,11-12H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol?
2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol has a molecular weight of 387.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethane-1,1-diol is sourced from PubChem (CID 71277732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).