7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile

C21H23ClN6O2 — CID 57194734

IUPAC7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile
SMILESCOCC[C@H](COC)n1nnc2c(N3CCc4cc(C#N)cc(Cl)c43)nc(C)cc21
InChIInChI=1S/C21H23ClN6O2/c1-13-8-18-19(25-26-28(18)16(12-30-3)5-7-29-2)21(24-13)27-6-4-15-9-14(11-23)10-17(22)20(15)27/h8-10,16H,4-7,12H2,1-3H3/t16-/m1/s1
InChIKeyAMBGGTCYFINBKB-MRXNPFEDSA-N
MW426.91 g/mol
LogP3.58
Rot. Bonds7

About 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile

7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile (PubChem CID 57194734) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile
PubChem CID57194734
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile
SMILESCOCC[C@H](COC)n1nnc2c(N3CCc4cc(C#N)cc(Cl)c43)nc(C)cc21
InChIInChI=1S/C21H23ClN6O2/c1-13-8-18-19(25-26-28(18)16(12-30-3)5-7-29-2)21(24-13)27-6-4-15-9-14(11-23)10-17(22)20(15)27/h8-10,16H,4-7,12H2,1-3H3/t16-/m1/s1
InChIKeyAMBGGTCYFINBKB-MRXNPFEDSA-N
XLogP3.58
TPSA89.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile?
The IUPAC name of 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile (CID 57194734) is 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile is COCC[C@H](COC)n1nnc2c(N3CCc4cc(C#N)cc(Cl)c43)nc(C)cc21.
What is the InChIKey of 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile?
The InChIKey is AMBGGTCYFINBKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-13-8-18-19(25-26-28(18)16(12-30-3)5-7-29-2)21(24-13)27-6-4-15-9-14(11-23)10-17(22)20(15)27/h8-10,16H,4-7,12H2,1-3H3/t16-/m1/s1.
What are the key properties of 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile?
7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile has a molecular weight of 426.91 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 57194734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).