[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone

C16H11ClN6O — CID 70108692

IUPAC[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1[nH]c2cc(Cl)ccc2c1Cc1nn[nH]n1
InChIInChI=1S/C16H11ClN6O/c17-10-1-2-11-12(8-14-20-22-23-21-14)15(19-13(11)7-10)16(24)9-3-5-18-6-4-9/h1-7,19H,8H2,(H,20,21,22,23)
InChIKeyZKCLTGUVIHYORY-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.55
Rot. Bonds4

About [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone

[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone (PubChem CID 70108692) has the molecular formula C16H11ClN6O and a molecular weight of 338.76 g/mol. Its IUPAC name is [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone
PubChem CID70108692
Molecular FormulaC16H11ClN6O
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1[nH]c2cc(Cl)ccc2c1Cc1nn[nH]n1
InChIInChI=1S/C16H11ClN6O/c17-10-1-2-11-12(8-14-20-22-23-21-14)15(19-13(11)7-10)16(24)9-3-5-18-6-4-9/h1-7,19H,8H2,(H,20,21,22,23)
InChIKeyZKCLTGUVIHYORY-UHFFFAOYSA-N
XLogP2.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.55
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]-pyridin-4-ylmethanone?
The IUPAC name of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone (CID 70108692) is [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1[nH]c2cc(Cl)ccc2c1Cc1nn[nH]n1.
What is the InChIKey of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is ZKCLTGUVIHYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O/c17-10-1-2-11-12(8-14-20-22-23-21-14)15(19-13(11)7-10)16(24)9-3-5-18-6-4-9/h1-7,19H,8H2,(H,20,21,22,23).
What are the key properties of [6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone?
[6-chloro-3-(2H-tetrazol-5-ylmethyl)-1H-indol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 338.76 g/mol, XLogP of 2.55, 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]-pyridin-4-ylmethanone is sourced from PubChem (CID 70108692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).