1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one

C16H17FN6O — CID 91779233

IUPAC1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C16H17FN6O/c1-10-19-20-21-23(10)7-5-16(24)22-6-4-15-13(9-22)12-8-11(17)2-3-14(12)18-15/h2-3,8,18H,4-7,9H2,1H3
InChIKeyUZYIRQBCFQDQRB-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.58
Rot. Bonds3

About 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 91779233) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID91779233
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C16H17FN6O/c1-10-19-20-21-23(10)7-5-16(24)22-6-4-15-13(9-22)12-8-11(17)2-3-14(12)18-15/h2-3,8,18H,4-7,9H2,1H3
InChIKeyUZYIRQBCFQDQRB-UHFFFAOYSA-N
XLogP1.58
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide
CID 23648257
2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
(R)-N-(1-(4-(2-(1H-indol-3-yl)ethyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113474
(R)-N-(1-(4-(4-fluorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114012
(R)-2-amino-N-(1-(5-benzyl-4-(pyridin-2-ylmethyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16114183
N-((R)-1-(4-(4-fluorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204021
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
(R)-2-amino-N-(1-(5-phenethyl-4-(pyridin-2-ylmethyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204433
(R)-methyl 3-(5-(1-(2-amino-2-methylpropanamido)-2-(1H-indol-3-yl)ethyl)-1H-tetrazol-1-yl)propanoate
CID 44434018
US10071079, Example 888
CID 132272722
US10071079, Example 925
CID 132272759
N-[(4-Fluorophenyl)methyl]-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028717

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one (CID 91779233) is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one is Cc1nnnn1CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is UZYIRQBCFQDQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-10-19-20-21-23(10)7-5-16(24)22-6-4-15-13(9-22)12-8-11(17)2-3-14(12)18-15/h2-3,8,18H,4-7,9H2,1H3.
What are the key properties of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one?
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 328.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 91779233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).