1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione

C26H16ClN5O2S — CID 14851859

IUPAC1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)C(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H16ClN5O2S/c1-15-29-30-22-14-28-23(17-8-2-4-10-20(17)27)19-13-16(35-26(19)32(15)22)7-6-12-31-21-11-5-3-9-18(21)24(33)25(31)34/h2-5,8-11,13H,12,14H2,1H3
InChIKeyQALQFKFBGHKSQV-UHFFFAOYSA-N
MW497.97 g/mol
LogP4.22
Rot. Bonds2

About 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione

1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione (PubChem CID 14851859) has the molecular formula C26H16ClN5O2S and a molecular weight of 497.97 g/mol. Its IUPAC name is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione
PubChem CID14851859
Molecular FormulaC26H16ClN5O2S
Molecular Weight497.97 g/mol
Exact Mass497.07
IUPAC Name1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)C(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H16ClN5O2S/c1-15-29-30-22-14-28-23(17-8-2-4-10-20(17)27)19-13-16(35-26(19)32(15)22)7-6-12-31-21-11-5-3-9-18(21)24(33)25(31)34/h2-5,8-11,13H,12,14H2,1H3
InChIKeyQALQFKFBGHKSQV-UHFFFAOYSA-N
XLogP4.22
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione?
The IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione (CID 14851859) is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione.
What is the SMILES notation for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione?
The canonical SMILES for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione is Cc1nnc2n1-c1sc(C#CCN3C(=O)C(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione?
The InChIKey is QALQFKFBGHKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN5O2S/c1-15-29-30-22-14-28-23(17-8-2-4-10-20(17)27)19-13-16(35-26(19)32(15)22)7-6-12-31-21-11-5-3-9-18(21)24(33)25(31)34/h2-5,8-11,13H,12,14H2,1H3.
What are the key properties of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione?
1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione has a molecular weight of 497.97 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]indole-2,3-dione is sourced from PubChem (CID 14851859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).