(12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one

C17H13N5O — CID 135745661

IUPAC(12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one
SMILESO=c1[nH]c2nc3c(nn2/c1=C\c1c[nH]c2ccccc12)CCC=3
InChIInChI=1S/C17H13N5O/c23-16-15(8-10-9-18-12-5-2-1-4-11(10)12)22-17(20-16)19-13-6-3-7-14(13)21-22/h1-2,4-6,8-9,18H,3,7H2,(H,19,20,23)/b15-8-
InChIKeyUALRMWSTTQKZAX-NVNXTCNLSA-N
MW303.32 g/mol
LogP0.45
Rot. Bonds1

About (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one

(12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one (PubChem CID 135745661) has the molecular formula C17H13N5O and a molecular weight of 303.32 g/mol. Its IUPAC name is (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one.

Molecular Properties

Compound Name(12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one
PubChem CID135745661
Molecular FormulaC17H13N5O
Molecular Weight303.32 g/mol
Exact Mass303.11
IUPAC Name(12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one
SMILESO=c1[nH]c2nc3c(nn2/c1=C\c1c[nH]c2ccccc12)CCC=3
InChIInChI=1S/C17H13N5O/c23-16-15(8-10-9-18-12-5-2-1-4-11(10)12)22-17(20-16)19-13-6-3-7-14(13)21-22/h1-2,4-6,8-9,18H,3,7H2,(H,19,20,23)/b15-8-
InChIKeyUALRMWSTTQKZAX-NVNXTCNLSA-N
XLogP0.45
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one?
The IUPAC name of (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one (CID 135745661) is (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one.
What is the SMILES notation for (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one?
The canonical SMILES for (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one is O=c1[nH]c2nc3c(nn2/c1=C\c1c[nH]c2ccccc12)CCC=3.
What is the InChIKey of (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one?
The InChIKey is UALRMWSTTQKZAX-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H13N5O/c23-16-15(8-10-9-18-12-5-2-1-4-11(10)12)22-17(20-16)19-13-6-3-7-14(13)21-22/h1-2,4-6,8-9,18H,3,7H2,(H,19,20,23)/b15-8-.
What are the key properties of (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one?
(12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one has a molecular weight of 303.32 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-12-(1H-indol-3-ylmethylidene)-1,2,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-2,6,8-trien-11-one is sourced from PubChem (CID 135745661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).