2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid

C18H20N6O2 — CID 22125681

IUPAC2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CC(Cc3c[nH]c4ccc(-n5cnnc5)cc34)NC2C1
InChIInChI=1S/C18H20N6O2/c25-18(26)23-7-12-4-13(22-17(12)8-23)3-11-6-19-16-2-1-14(5-15(11)16)24-9-20-21-10-24/h1-2,5-6,9-10,12-13,17,19,22H,3-4,7-8H2,(H,25,26)
InChIKeyREVSYBPOWCDQSM-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.63
Rot. Bonds3

About 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid

2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 22125681) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID22125681
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CC(Cc3c[nH]c4ccc(-n5cnnc5)cc34)NC2C1
InChIInChI=1S/C18H20N6O2/c25-18(26)23-7-12-4-13(22-17(12)8-23)3-11-6-19-16-2-1-14(5-15(11)16)24-9-20-21-10-24/h1-2,5-6,9-10,12-13,17,19,22H,3-4,7-8H2,(H,25,26)
InChIKeyREVSYBPOWCDQSM-UHFFFAOYSA-N
XLogP1.63
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 22125681) is 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid is O=C(O)N1CC2CC(Cc3c[nH]c4ccc(-n5cnnc5)cc34)NC2C1.
What is the InChIKey of 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is REVSYBPOWCDQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-18(26)23-7-12-4-13(22-17(12)8-23)3-11-6-19-16-2-1-14(5-15(11)16)24-9-20-21-10-24/h1-2,5-6,9-10,12-13,17,19,22H,3-4,7-8H2,(H,25,26).
What are the key properties of 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid?
2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 352.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 22125681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).