1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one

C22H29ClFN3O — CID 78111170

IUPAC1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CCC(F)C1
InChIInChI=1S/C22H29ClFN3O/c1-14(2)11-20-22-17(18-12-15(23)3-4-19(18)25-22)6-10-27(20)21(28)7-9-26-8-5-16(24)13-26/h3-4,12,14,16,20,25H,5-11,13H2,1-2H3
InChIKeyRFOYBZVPESSDAI-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.73
Rot. Bonds5

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one (PubChem CID 78111170) has the molecular formula C22H29ClFN3O and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
PubChem CID78111170
Molecular FormulaC22H29ClFN3O
Molecular Weight405.95 g/mol
Exact Mass405.20
IUPAC Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CCC(F)C1
InChIInChI=1S/C22H29ClFN3O/c1-14(2)11-20-22-17(18-12-15(23)3-4-19(18)25-22)6-10-27(20)21(28)7-9-26-8-5-16(24)13-26/h3-4,12,14,16,20,25H,5-11,13H2,1-2H3
InChIKeyRFOYBZVPESSDAI-UHFFFAOYSA-N
XLogP4.73
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one (CID 78111170) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CCC(F)C1.
What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The InChIKey is RFOYBZVPESSDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O/c1-14(2)11-20-22-17(18-12-15(23)3-4-19(18)25-22)6-10-27(20)21(28)7-9-26-8-5-16(24)13-26/h3-4,12,14,16,20,25H,5-11,13H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one has a molecular weight of 405.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 78111170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).