3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide

C25H33N3O3S2 — CID 66746665

IUPAC3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
SMILESCC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5)c4)cc23)CCS1(O)O
InChIInChI=1S/C25H33N3O3S2/c1-25(2)12-16(5-8-33(25,30)31)22-13-27-23-20(22)10-17(11-21(23)24(26)29)18-9-19(32-15-18)14-28-6-3-4-7-28/h9-11,13,15-16,27,30-31H,3-8,12,14H2,1-2H3,(H2,26,29)
InChIKeyXGPPGNSJXVSNEX-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.00
Rot. Bonds5

About 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide

3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 66746665) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
PubChem CID66746665
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC Name3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
SMILESCC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5)c4)cc23)CCS1(O)O
InChIInChI=1S/C25H33N3O3S2/c1-25(2)12-16(5-8-33(25,30)31)22-13-27-23-20(22)10-17(11-21(23)24(26)29)18-9-19(32-15-18)14-28-6-3-4-7-28/h9-11,13,15-16,27,30-31H,3-8,12,14H2,1-2H3,(H2,26,29)
InChIKeyXGPPGNSJXVSNEX-UHFFFAOYSA-N
XLogP6.00
TPSA102.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide (CID 66746665) is 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide is CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5)c4)cc23)CCS1(O)O.
What is the InChIKey of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The InChIKey is XGPPGNSJXVSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-25(2)12-16(5-8-33(25,30)31)22-13-27-23-20(22)10-17(11-21(23)24(26)29)18-9-19(32-15-18)14-28-6-3-4-7-28/h9-11,13,15-16,27,30-31H,3-8,12,14H2,1-2H3,(H2,26,29).
What are the key properties of 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 487.69 g/mol, XLogP of 6.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66746665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).