3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide

C19H23N5O — CID 91910722

IUPAC3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCc1nnc2n1CCC(NC(=O)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C19H23N5O/c1-13-22-23-18-8-7-15(10-11-24(13)18)21-19(25)9-6-14-12-20-17-5-3-2-4-16(14)17/h2-5,12,15,20H,6-11H2,1H3,(H,21,25)
InChIKeyKWPNINPNVVXOCM-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.52
Rot. Bonds4

About 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide

3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (PubChem CID 91910722) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
PubChem CID91910722
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCc1nnc2n1CCC(NC(=O)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C19H23N5O/c1-13-22-23-18-8-7-15(10-11-24(13)18)21-19(25)9-6-14-12-20-17-5-3-2-4-16(14)17/h2-5,12,15,20H,6-11H2,1H3,(H,21,25)
InChIKeyKWPNINPNVVXOCM-UHFFFAOYSA-N
XLogP2.52
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The IUPAC name of 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (CID 91910722) is 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The canonical SMILES for 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is Cc1nnc2n1CCC(NC(=O)CCc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The InChIKey is KWPNINPNVVXOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13-22-23-18-8-7-15(10-11-24(13)18)21-19(25)9-6-14-12-20-17-5-3-2-4-16(14)17/h2-5,12,15,20H,6-11H2,1H3,(H,21,25).
What are the key properties of 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide has a molecular weight of 337.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is sourced from PubChem (CID 91910722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).