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

C20H25N5O — CID 91922624

IUPAC3-(1H-indol-3-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCc1nnc2n1CCC(N(C)C(=O)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C20H25N5O/c1-14-22-23-19-9-8-16(11-12-25(14)19)24(2)20(26)10-7-15-13-21-18-6-4-3-5-17(15)18/h3-6,13,16,21H,7-12H2,1-2H3
InChIKeyBAPJYSYVESWDNH-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.86
Rot. Bonds4

About 3-(1H-indol-3-yl)-N-methyl-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-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (PubChem CID 91922624) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-methyl-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-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
PubChem CID91922624
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name3-(1H-indol-3-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCc1nnc2n1CCC(N(C)C(=O)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C20H25N5O/c1-14-22-23-19-9-8-16(11-12-25(14)19)24(2)20(26)10-7-15-13-21-18-6-4-3-5-17(15)18/h3-6,13,16,21H,7-12H2,1-2H3
InChIKeyBAPJYSYVESWDNH-UHFFFAOYSA-N
XLogP2.86
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-methyl-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-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (CID 91922624) is 3-(1H-indol-3-yl)-N-methyl-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-methyl-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-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is Cc1nnc2n1CCC(N(C)C(=O)CCc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 3-(1H-indol-3-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The InChIKey is BAPJYSYVESWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-22-23-19-9-8-16(11-12-25(14)19)24(2)20(26)10-7-15-13-21-18-6-4-3-5-17(15)18/h3-6,13,16,21H,7-12H2,1-2H3.
What are the key properties of 3-(1H-indol-3-yl)-N-methyl-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-methyl-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 351.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-methyl-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 91922624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).