2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one

C72H74N16O2S2 — CID 158307441

IUPAC2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=S)c2ccccc21.CN(C)CCCn1nc(CC(N)=S)c2ccccc21
InChIInChI=1S/C29H26N6OS.C29H28N6O.C14H20N4S/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23;1-33(2)15-8-16-35-26-13-6-4-11-22(26)28(32-35)23-18-31-29(36)27(23)24-19-34(20-9-7-14-30-17-20)25-12-5-3-10-21(24)25;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37);3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,31,36);3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19)
InChIKeyGNGHVEXJYXWDCI-UHFFFAOYSA-N
MW1259.63 g/mol
LogP10.88
Rot. Bonds20

About 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one

2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one (PubChem CID 158307441) has the molecular formula C72H74N16O2S2 and a molecular weight of 1259.63 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one
PubChem CID158307441
Molecular FormulaC72H74N16O2S2
Molecular Weight1259.63 g/mol
Exact Mass1258.56
IUPAC Name2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=S)c2ccccc21.CN(C)CCCn1nc(CC(N)=S)c2ccccc21
InChIInChI=1S/C29H26N6OS.C29H28N6O.C14H20N4S/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23;1-33(2)15-8-16-35-26-13-6-4-11-22(26)28(32-35)23-18-31-29(36)27(23)24-19-34(20-9-7-14-30-17-20)25-12-5-3-10-21(24)25;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37);3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,31,36);3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19)
InChIKeyGNGHVEXJYXWDCI-UHFFFAOYSA-N
XLogP10.88
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.63
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one (CID 158307441) is 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one is CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=S)c2ccccc21.CN(C)CCCn1nc(CC(N)=S)c2ccccc21.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one?
The InChIKey is GNGHVEXJYXWDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6OS.C29H28N6O.C14H20N4S/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23;1-33(2)15-8-16-35-26-13-6-4-11-22(26)28(32-35)23-18-31-29(36)27(23)24-19-34(20-9-7-14-30-17-20)25-12-5-3-10-21(24)25;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37);3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,31,36);3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one?
2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one has a molecular weight of 1259.63 g/mol, XLogP of 10.88, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]indazol-3-yl]ethanethioamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)-1,2-dihydropyrrol-5-one;4-[1-[3-(dimethylamino)propyl]indazol-3-yl]-3-(1-pyridin-3-ylindol-3-yl)-5-sulfanylidenepyrrol-2-one is sourced from PubChem (CID 158307441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).