N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide

C18H21N5O2 — CID 91910765

IUPACN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1ccc3cc[nH]c3c1)CC2
InChIInChI=1S/C18H21N5O2/c1-25-11-17-22-21-16-5-4-14(7-9-23(16)17)20-18(24)13-3-2-12-6-8-19-15(12)10-13/h2-3,6,8,10,14,19H,4-5,7,9,11H2,1H3,(H,20,24)
InChIKeyACSMTSWIUSIFNI-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.04
Rot. Bonds4

About N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide

N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide (PubChem CID 91910765) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide
PubChem CID91910765
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1ccc3cc[nH]c3c1)CC2
InChIInChI=1S/C18H21N5O2/c1-25-11-17-22-21-16-5-4-14(7-9-23(16)17)20-18(24)13-3-2-12-6-8-19-15(12)10-13/h2-3,6,8,10,14,19H,4-5,7,9,11H2,1H3,(H,20,24)
InChIKeyACSMTSWIUSIFNI-UHFFFAOYSA-N
XLogP2.04
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide?
The IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide (CID 91910765) is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide is COCc1nnc2n1CCC(NC(=O)c1ccc3cc[nH]c3c1)CC2.
What is the InChIKey of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide?
The InChIKey is ACSMTSWIUSIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-25-11-17-22-21-16-5-4-14(7-9-23(16)17)20-18(24)13-3-2-12-6-8-19-15(12)10-13/h2-3,6,8,10,14,19H,4-5,7,9,11H2,1H3,(H,20,24).
What are the key properties of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide?
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 91910765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).