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;oxolane

C76H82N16O3S2 — CID 159768975

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;oxolane
SMILESC1CCOC1.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
InChIInChI=1S/C29H26N6OS.C29H28N6O.C14H20N4S.C4H8O/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;1-2-4-5-3-1/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);1-4H2
InChIKeyNFWGNEBJWCCVEK-UHFFFAOYSA-N
MW1331.73 g/mol
LogP11.68
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;oxolane

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;oxolane (PubChem CID 159768975) has the molecular formula C76H82N16O3S2 and a molecular weight of 1331.73 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;oxolane.

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;oxolane
PubChem CID159768975
Molecular FormulaC76H82N16O3S2
Molecular Weight1331.73 g/mol
Exact Mass1330.62
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;oxolane
SMILESC1CCOC1.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
InChIInChI=1S/C29H26N6OS.C29H28N6O.C14H20N4S.C4H8O/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;1-2-4-5-3-1/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);1-4H2
InChIKeyNFWGNEBJWCCVEK-UHFFFAOYSA-N
XLogP11.68
TPSA192.27 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.73
LogP ≤ 511.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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;oxolane 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;oxolane?
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;oxolane (CID 159768975) 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;oxolane.
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;oxolane?
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;oxolane is C1CCOC1.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;oxolane?
The InChIKey is NFWGNEBJWCCVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6OS.C29H28N6O.C14H20N4S.C4H8O/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;1-2-4-5-3-1/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);1-4H2.
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;oxolane?
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;oxolane has a molecular weight of 1331.73 g/mol, XLogP of 11.68, 20 rotatable bonds, 3 hydrogen bond donors, and 18 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;oxolane is sourced from PubChem (CID 159768975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).