2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole

C29H22ClFN6O — CID 159913429

IUPAC2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole
SMILESCc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2
InChIInChI=1S/C29H22ClFN6O/c1-18-2-5-20-14-27(33-26(20)12-18)25(13-19-3-8-23(31)9-4-19)29-10-6-21(16-37(29)38)24-15-22(30)7-11-28(24)36-17-32-34-35-36/h2-12,15-17,25H,13-14H2,1H3/t25-/m0/s1
InChIKeyVKLMOYMLTJJKTF-VWLOTQADSA-N
MW524.99 g/mol
LogP5.72
Rot. Bonds6

About 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole

2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole (PubChem CID 159913429) has the molecular formula C29H22ClFN6O and a molecular weight of 524.99 g/mol. Its IUPAC name is 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole.

Molecular Properties

Compound Name2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole
PubChem CID159913429
Molecular FormulaC29H22ClFN6O
Molecular Weight524.99 g/mol
Exact Mass524.15
IUPAC Name2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole
SMILESCc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2
InChIInChI=1S/C29H22ClFN6O/c1-18-2-5-20-14-27(33-26(20)12-18)25(13-19-3-8-23(31)9-4-19)29-10-6-21(16-37(29)38)24-15-22(30)7-11-28(24)36-17-32-34-35-36/h2-12,15-17,25H,13-14H2,1H3/t25-/m0/s1
InChIKeyVKLMOYMLTJJKTF-VWLOTQADSA-N
XLogP5.72
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?
The IUPAC name of 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole (CID 159913429) is 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole.
What is the SMILES notation for 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?
The canonical SMILES for 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole is Cc1ccc2c(c1)N=C([C@H](Cc1ccc(F)cc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.
What is the InChIKey of 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?
The InChIKey is VKLMOYMLTJJKTF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22ClFN6O/c1-18-2-5-20-14-27(33-26(20)12-18)25(13-19-3-8-23(31)9-4-19)29-10-6-21(16-37(29)38)24-15-22(30)7-11-28(24)36-17-32-34-35-36/h2-12,15-17,25H,13-14H2,1H3/t25-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole?
2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole has a molecular weight of 524.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-fluorophenyl)ethyl]-6-methyl-3H-indole is sourced from PubChem (CID 159913429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).