1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone

C21H26ClF2N3O — CID 71558514

IUPAC1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CCC(F)(F)C1
InChIInChI=1S/C21H26ClF2N3O/c1-13(2)9-18-20-15(16-10-14(22)3-4-17(16)25-20)5-7-27(18)19(28)11-26-8-6-21(23,24)12-26/h3-4,10,13,18,25H,5-9,11-12H2,1-2H3
InChIKeyUTRSBNPNPJQIHV-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.63
Rot. Bonds4

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone (PubChem CID 71558514) has the molecular formula C21H26ClF2N3O and a molecular weight of 409.91 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone
PubChem CID71558514
Molecular FormulaC21H26ClF2N3O
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CCC(F)(F)C1
InChIInChI=1S/C21H26ClF2N3O/c1-13(2)9-18-20-15(16-10-14(22)3-4-17(16)25-20)5-7-27(18)19(28)11-26-8-6-21(23,24)12-26/h3-4,10,13,18,25H,5-9,11-12H2,1-2H3
InChIKeyUTRSBNPNPJQIHV-UHFFFAOYSA-N
XLogP4.63
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.63
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]-2-(3,3-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone (CID 71558514) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CCC(F)(F)C1.
What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is UTRSBNPNPJQIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N3O/c1-13(2)9-18-20-15(16-10-14(22)3-4-17(16)25-20)5-7-27(18)19(28)11-26-8-6-21(23,24)12-26/h3-4,10,13,18,25H,5-9,11-12H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone?
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 409.91 g/mol, XLogP of 4.63, 4 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]-2-(3,3-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 71558514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).