1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone

C20H26BrN3O — CID 71558670

IUPAC1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
SMILESCC(C)C[C@H]1c2[nH]c3ccc(Br)cc3c2CCN1C(=O)CNC1CC1
InChIInChI=1S/C20H26BrN3O/c1-12(2)9-18-20-15(16-10-13(21)3-6-17(16)23-20)7-8-24(18)19(25)11-22-14-4-5-14/h3,6,10,12,14,18,22-23H,4-5,7-9,11H2,1-2H3/t18-/m0/s1
InChIKeyUIBQFOYELUTVKQ-SFHVURJKSA-N
MW404.35 g/mol
LogP4.15
Rot. Bonds5

About 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone

1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone (PubChem CID 71558670) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone.

Molecular Properties

Compound Name1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
PubChem CID71558670
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
SMILESCC(C)C[C@H]1c2[nH]c3ccc(Br)cc3c2CCN1C(=O)CNC1CC1
InChIInChI=1S/C20H26BrN3O/c1-12(2)9-18-20-15(16-10-13(21)3-6-17(16)23-20)7-8-24(18)19(25)11-22-14-4-5-14/h3,6,10,12,14,18,22-23H,4-5,7-9,11H2,1-2H3/t18-/m0/s1
InChIKeyUIBQFOYELUTVKQ-SFHVURJKSA-N
XLogP4.15
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
CID 71558820
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone
CID 71558668
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one
CID 78111107
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
CID 71558823
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
CID 71557229
propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 138731268
tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 126738700
[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 71556925
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25294097

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone?
The IUPAC name of 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone (CID 71558670) is 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone.
What is the SMILES notation for 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone?
The canonical SMILES for 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone is CC(C)C[C@H]1c2[nH]c3ccc(Br)cc3c2CCN1C(=O)CNC1CC1.
What is the InChIKey of 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone?
The InChIKey is UIBQFOYELUTVKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26BrN3O/c1-12(2)9-18-20-15(16-10-13(21)3-6-17(16)23-20)7-8-24(18)19(25)11-22-14-4-5-14/h3,6,10,12,14,18,22-23H,4-5,7-9,11H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone?
1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone has a molecular weight of 404.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone is sourced from PubChem (CID 71558670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).