3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide

C21H26N4O3S — CID 66747190

IUPAC3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
SMILESCN(C)c1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)cn1
InChIInChI=1S/C21H26N4O3S/c1-25(2)19-4-3-14(11-23-19)15-9-16-18(13-5-7-29(27,28)8-6-13)12-24-20(16)17(10-15)21(22)26/h3-4,9-13,24,27-28H,5-8H2,1-2H3,(H2,22,26)
InChIKeyMNONOHPIPGGGGK-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.02
Rot. Bonds4

About 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide (PubChem CID 66747190) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
PubChem CID66747190
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
SMILESCN(C)c1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)cn1
InChIInChI=1S/C21H26N4O3S/c1-25(2)19-4-3-14(11-23-19)15-9-16-18(13-5-7-29(27,28)8-6-13)12-24-20(16)17(10-15)21(22)26/h3-4,9-13,24,27-28H,5-8H2,1-2H3,(H2,22,26)
InChIKeyMNONOHPIPGGGGK-UHFFFAOYSA-N
XLogP4.02
TPSA115.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277
3-(1,1-dioxothian-4-yl)-5-(1H-indazol-5-yl)-1H-indole-7-carboxamide
CID 59332704
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
5-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylpyridin-2-amine
CID 141221062
3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 66745950
3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
CID 66747317
5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide
CID 66746745
3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747267
3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66746633

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide (CID 66747190) is 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide is CN(C)c1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)cn1.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide?
The InChIKey is MNONOHPIPGGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-25(2)19-4-3-14(11-23-19)15-9-16-18(13-5-7-29(27,28)8-6-13)12-24-20(16)17(10-15)21(22)26/h3-4,9-13,24,27-28H,5-8H2,1-2H3,(H2,22,26).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66747190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).