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]-3H-indol-2-one

C26H18ClN5OS — CID 14851861

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]-3H-indol-2-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H18ClN5OS/c1-16-29-30-23-15-28-25(19-9-3-4-10-21(19)27)20-14-18(34-26(20)32(16)23)8-6-12-31-22-11-5-2-7-17(22)13-24(31)33/h2-5,7,9-11,14H,12-13,15H2,1H3
InChIKeyXJXDBNPPWSEYQI-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.58
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]-3H-indol-2-one

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]-3H-indol-2-one (PubChem CID 14851861) has the molecular formula C26H18ClN5OS and a molecular weight of 483.98 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]-3H-indol-2-one.

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]-3H-indol-2-one
PubChem CID14851861
Molecular FormulaC26H18ClN5OS
Molecular Weight483.98 g/mol
Exact Mass483.09
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]-3H-indol-2-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H18ClN5OS/c1-16-29-30-23-15-28-25(19-9-3-4-10-21(19)27)20-14-18(34-26(20)32(16)23)8-6-12-31-22-11-5-2-7-17(22)13-24(31)33/h2-5,7,9-11,14H,12-13,15H2,1H3
InChIKeyXJXDBNPPWSEYQI-UHFFFAOYSA-N
XLogP4.58
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-3H-indol-2-one 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]-3H-indol-2-one?
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]-3H-indol-2-one (CID 14851861) 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]-3H-indol-2-one.
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]-3H-indol-2-one?
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]-3H-indol-2-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)Cc4ccccc43)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]-3H-indol-2-one?
The InChIKey is XJXDBNPPWSEYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5OS/c1-16-29-30-23-15-28-25(19-9-3-4-10-21(19)27)20-14-18(34-26(20)32(16)23)8-6-12-31-22-11-5-2-7-17(22)13-24(31)33/h2-5,7,9-11,14H,12-13,15H2,1H3.
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]-3H-indol-2-one?
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]-3H-indol-2-one has a molecular weight of 483.98 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3H-indol-2-one is sourced from PubChem (CID 14851861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).