[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone

C17H13ClN6O — CID 70107157

IUPAC[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)c1[nH]c2cc(Cl)ccc2c1Cc1nn[nH]n1
InChIInChI=1S/C17H13ClN6O/c1-9-3-2-6-19-15(9)17(25)16-12(8-14-21-23-24-22-14)11-5-4-10(18)7-13(11)20-16/h2-7,20H,8H2,1H3,(H,21,22,23,24)
InChIKeyAFMMVIDDTDABBD-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.86
Rot. Bonds4

About [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone

[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 70107157) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID70107157
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)c1[nH]c2cc(Cl)ccc2c1Cc1nn[nH]n1
InChIInChI=1S/C17H13ClN6O/c1-9-3-2-6-19-15(9)17(25)16-12(8-14-21-23-24-22-14)11-5-4-10(18)7-13(11)20-16/h2-7,20H,8H2,1H3,(H,21,22,23,24)
InChIKeyAFMMVIDDTDABBD-UHFFFAOYSA-N
XLogP2.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone (CID 70107157) is [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone is Cc1cccnc1C(=O)c1[nH]c2cc(Cl)ccc2c1Cc1nn[nH]n1.
What is the InChIKey of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is AFMMVIDDTDABBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c1-9-3-2-6-19-15(9)17(25)16-12(8-14-21-23-24-22-14)11-5-4-10(18)7-13(11)20-16/h2-7,20H,8H2,1H3,(H,21,22,23,24).
What are the key properties of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone?
[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 352.79 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 70107157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).