(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone

C14H11Cl2N5O — CID 169197270

IUPAC(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C14H11Cl2N5O/c15-9-2-1-7-8-5-21(14(22)13-17-6-18-20-13)4-3-10(8)19-12(7)11(9)16/h1-2,6,19H,3-5H2,(H,17,18,20)
InChIKeyBKVWGUDXVAEFOM-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.79
Rot. Bonds1

About (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 169197270) has the molecular formula C14H11Cl2N5O and a molecular weight of 336.18 g/mol. Its IUPAC name is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID169197270
Molecular FormulaC14H11Cl2N5O
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C14H11Cl2N5O/c15-9-2-1-7-8-5-21(14(22)13-17-6-18-20-13)4-3-10(8)19-12(7)11(9)16/h1-2,6,19H,3-5H2,(H,17,18,20)
InChIKeyBKVWGUDXVAEFOM-UHFFFAOYSA-N
XLogP2.79
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(pyrimidin-2-yl)methanone
CID 169197054
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methylpyrimidin-2-yl)methanone
CID 169197216
(5-aminopyrimidin-2-yl)(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone
CID 169197268
US20230391786, Example 8
CID 170426767
US20230391786, Example 111
CID 170427013
US20230391786, Example 55
CID 170427165
US20230391786, Example 103
CID 170427222
US20230391786, Example 110
CID 170427441
US20230391786, Example 49
CID 170427714
US12404261, Example 76
CID 164549180
(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine
CID 164549242
(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone
CID 169197138

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 169197270) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1.
What is the InChIKey of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is BKVWGUDXVAEFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O/c15-9-2-1-7-8-5-21(14(22)13-17-6-18-20-13)4-3-10(8)19-12(7)11(9)16/h1-2,6,19H,3-5H2,(H,17,18,20).
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 336.18 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 169197270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).