11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H21N5O3 — CID 53184128

IUPAC11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2ccc3[nH]ccc3c2)CC4)cc1
InChIInChI=1S/C25H21N5O3/c1-33-18-5-2-15(3-6-18)22-13-23-27-21-9-11-29(14-19(21)25(32)30(23)28-22)24(31)17-4-7-20-16(12-17)8-10-26-20/h2-8,10,12-13,26,28H,9,11,14H2,1H3
InChIKeyCPSHFDBCDNLZGS-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.38
Rot. Bonds3

About 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184128) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184128
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2ccc3[nH]ccc3c2)CC4)cc1
InChIInChI=1S/C25H21N5O3/c1-33-18-5-2-15(3-6-18)22-13-23-27-21-9-11-29(14-19(21)25(32)30(23)28-22)24(31)17-4-7-20-16(12-17)8-10-26-20/h2-8,10,12-13,26,28H,9,11,14H2,1H3
InChIKeyCPSHFDBCDNLZGS-UHFFFAOYSA-N
XLogP3.38
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184128) is 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2ccc3[nH]ccc3c2)CC4)cc1.
What is the InChIKey of 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is CPSHFDBCDNLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-33-18-5-2-15(3-6-18)22-13-23-27-21-9-11-29(14-19(21)25(32)30(23)28-22)24(31)17-4-7-20-16(12-17)8-10-26-20/h2-8,10,12-13,26,28H,9,11,14H2,1H3.
What are the key properties of 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 439.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1H-indole-5-carbonyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).