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

C19H23N5O — CID 25294097

IUPAC1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(C)C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cncn1
InChIInChI=1S/C19H23N5O/c1-13(2)9-17-19-15(14-5-3-4-6-16(14)22-19)7-8-24(17)18(25)10-23-12-20-11-21-23/h3-6,11-13,17,22H,7-10H2,1-2H3/t17-/m0/s1
InChIKeyDDYHBKFJSCLUBS-KRWDZBQOSA-N
MW337.43 g/mol
LogP2.93
Rot. Bonds4

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

1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 25294097) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID25294097
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(C)C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cncn1
InChIInChI=1S/C19H23N5O/c1-13(2)9-17-19-15(14-5-3-4-6-16(14)22-19)7-8-24(17)18(25)10-23-12-20-11-21-23/h3-6,11-13,17,22H,7-10H2,1-2H3/t17-/m0/s1
InChIKeyDDYHBKFJSCLUBS-KRWDZBQOSA-N
XLogP2.93
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42121348
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
(4-ethylcyclohexyl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 145281617
(3-methylfuran-2-yl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45170148
2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
CID 142446304
tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 142446377
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
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 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) is 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone is CC(C)C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cncn1.
What is the InChIKey of 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is DDYHBKFJSCLUBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13(2)9-17-19-15(14-5-3-4-6-16(14)22-19)7-8-24(17)18(25)10-23-12-20-11-21-23/h3-6,11-13,17,22H,7-10H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 337.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 25294097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).