(6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C21H27N5O2 — CID 95426783

IUPAC(6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCCc1[nH]c2c(CNC(=O)[C@H]3CCc4nn(C)c(=O)n4C3)cc(C)cc2c1C
InChIInChI=1S/C21H27N5O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)23-17)10-22-20(27)14-6-7-18-24-25(4)21(28)26(18)11-14/h8-9,14,23H,5-7,10-11H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyXDXPOLZFCGVFJB-AWEZNQCLSA-N
MW381.48 g/mol
LogP2.12
Rot. Bonds4

About (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

(6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 95426783) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID95426783
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCCc1[nH]c2c(CNC(=O)[C@H]3CCc4nn(C)c(=O)n4C3)cc(C)cc2c1C
InChIInChI=1S/C21H27N5O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)23-17)10-22-20(27)14-6-7-18-24-25(4)21(28)26(18)11-14/h8-9,14,23H,5-7,10-11H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyXDXPOLZFCGVFJB-AWEZNQCLSA-N
XLogP2.12
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 95551283
(3S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 95563342
2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 91834584
N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 56866510
N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(2-oxopiperidin-1-yl)butanamide
CID 42245388
3-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide
CID 45251005
(6R)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 125157221
(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide
CID 95502882
2-methyl-N-(2-methylbenzotriazol-5-yl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 157017697
(2S,5R)-5-(aminomethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790273
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
CID 98474413
(3S)-N-[(5-methyl-2H-indazol-3-yl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide
CID 125177350

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 95426783) is (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CCc1[nH]c2c(CNC(=O)[C@H]3CCc4nn(C)c(=O)n4C3)cc(C)cc2c1C.
What is the InChIKey of (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is XDXPOLZFCGVFJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)23-17)10-22-20(27)14-6-7-18-24-25(4)21(28)26(18)11-14/h8-9,14,23H,5-7,10-11H2,1-4H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
(6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 95426783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).