1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine

C36H24N8 — CID 139096093

IUPAC1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine
SMILESc1ccc2c(c1)nnc1ccc(-c3c[nH]c4ccccc34)n12.c1ccc2c(c1)nnc1ccc(-c3c[nH]c4ccccc34)n12
InChIInChI=1S/2C18H12N4/c2*1-2-6-14-12(5-1)13(11-19-14)16-9-10-18-21-20-15-7-3-4-8-17(15)22(16)18/h2*1-11,19H
InChIKeyQKKMIRHTKVRDCX-UHFFFAOYSA-N
MW568.64 g/mol
LogP8.06
Rot. Bonds2

About 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine

1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine (PubChem CID 139096093) has the molecular formula C36H24N8 and a molecular weight of 568.64 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine.

Molecular Properties

Compound Name1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine
PubChem CID139096093
Molecular FormulaC36H24N8
Molecular Weight568.64 g/mol
Exact Mass568.21
IUPAC Name1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine
SMILESc1ccc2c(c1)nnc1ccc(-c3c[nH]c4ccccc34)n12.c1ccc2c(c1)nnc1ccc(-c3c[nH]c4ccccc34)n12
InChIInChI=1S/2C18H12N4/c2*1-2-6-14-12(5-1)13(11-19-14)16-9-10-18-21-20-15-7-3-4-8-17(15)22(16)18/h2*1-11,19H
InChIKeyQKKMIRHTKVRDCX-UHFFFAOYSA-N
XLogP8.06
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 49836649
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
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CID 15979150
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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine?
The IUPAC name of 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine (CID 139096093) is 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine.
What is the SMILES notation for 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine?
The canonical SMILES for 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine is c1ccc2c(c1)nnc1ccc(-c3c[nH]c4ccccc34)n12.c1ccc2c(c1)nnc1ccc(-c3c[nH]c4ccccc34)n12.
What is the InChIKey of 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine?
The InChIKey is QKKMIRHTKVRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N4/c2*1-2-6-14-12(5-1)13(11-19-14)16-9-10-18-21-20-15-7-3-4-8-17(15)22(16)18/h2*1-11,19H.
What are the key properties of 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine?
1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine has a molecular weight of 568.64 g/mol, XLogP of 8.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)pyrrolo[2,1-c][1,2,4]benzotriazine is sourced from PubChem (CID 139096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).