tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate

C26H37FN6O2 — CID 171061024

IUPACtert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCn1c2c(c3cc(F)ccc31)CN(CCc1cn[nH]n1)CC2
InChIInChI=1S/C26H37FN6O2/c1-26(2,3)35-25(34)28-12-6-4-5-7-13-33-23-9-8-19(27)16-21(23)22-18-32(15-11-24(22)33)14-10-20-17-29-31-30-20/h8-9,16-17H,4-7,10-15,18H2,1-3H3,(H,28,34)(H,29,30,31)
InChIKeyUVTQIHXZDLSWOF-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.58
Rot. Bonds10

About tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate

tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate (PubChem CID 171061024) has the molecular formula C26H37FN6O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate
PubChem CID171061024
Molecular FormulaC26H37FN6O2
Molecular Weight484.62 g/mol
Exact Mass484.30
IUPAC Nametert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCn1c2c(c3cc(F)ccc31)CN(CCc1cn[nH]n1)CC2
InChIInChI=1S/C26H37FN6O2/c1-26(2,3)35-25(34)28-12-6-4-5-7-13-33-23-9-8-19(27)16-21(23)22-18-32(15-11-24(22)33)14-10-20-17-29-31-30-20/h8-9,16-17H,4-7,10-15,18H2,1-3H3,(H,28,34)(H,29,30,31)
InChIKeyUVTQIHXZDLSWOF-UHFFFAOYSA-N
XLogP4.58
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171735386
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110457194
2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 71063710
tert-butyl N-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)ethyl]carbamate
CID 11392423
9-fluoro-2-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147068
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
tert-butyl N-[1-[3-(3,6-difluorocarbazol-9-yl)propylamino]propan-2-yl]carbamate
CID 144944403
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
tert-butyl N-[2-(1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)ethyl]carbamate
CID 118548650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate (CID 171061024) is tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCn1c2c(c3cc(F)ccc31)CN(CCc1cn[nH]n1)CC2.
What is the InChIKey of tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate?
The InChIKey is UVTQIHXZDLSWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN6O2/c1-26(2,3)35-25(34)28-12-6-4-5-7-13-33-23-9-8-19(27)16-21(23)22-18-32(15-11-24(22)33)14-10-20-17-29-31-30-20/h8-9,16-17H,4-7,10-15,18H2,1-3H3,(H,28,34)(H,29,30,31).
What are the key properties of tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate?
tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate has a molecular weight of 484.62 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[8-fluoro-2-[2-(2H-triazol-4-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]hexyl]carbamate is sourced from PubChem (CID 171061024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).