3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide

C21H20N4O3S — CID 59332704

IUPAC3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc3[nH]ncc3c2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIInChI=1S/C21H20N4O3S/c22-21(26)17-9-14(13-1-2-19-15(7-13)10-24-25-19)8-16-18(11-23-20(16)17)12-3-5-29(27,28)6-4-12/h1-2,7-12,23H,3-6H2,(H2,22,26)(H,24,25)
InChIKeyGRYZQRYXNLDRRU-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.10
Rot. Bonds3

About 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide

3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide (PubChem CID 59332704) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide
PubChem CID59332704
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc3[nH]ncc3c2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIInChI=1S/C21H20N4O3S/c22-21(26)17-9-14(13-1-2-19-15(7-13)10-24-25-19)8-16-18(11-23-20(16)17)12-3-5-29(27,28)6-4-12/h1-2,7-12,23H,3-6H2,(H2,22,26)(H,24,25)
InChIKeyGRYZQRYXNLDRRU-UHFFFAOYSA-N
XLogP3.10
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide (CID 59332704) is 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccc3[nH]ncc3c2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide?
The InChIKey is GRYZQRYXNLDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-21(26)17-9-14(13-1-2-19-15(7-13)10-24-25-19)8-16-18(11-23-20(16)17)12-3-5-29(27,28)6-4-12/h1-2,7-12,23H,3-6H2,(H2,22,26)(H,24,25).
What are the key properties of 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide?
3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 59332704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).