5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide

C22H25N3O3S — CID 66746277

IUPAC5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc3c(c2)CCN3)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C22H25N3O3S/c23-22(26)18-11-16(14-1-2-20-15(9-14)3-6-24-20)10-17-19(12-25-21(17)18)13-4-7-29(27,28)8-5-13/h1-2,9-13,24-25,27-28H,3-8H2,(H2,23,26)
InChIKeyMSLKAVBQJLPUQN-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.53
Rot. Bonds3

About 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide

5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide (PubChem CID 66746277) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
PubChem CID66746277
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc3c(c2)CCN3)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C22H25N3O3S/c23-22(26)18-11-16(14-1-2-20-15(9-14)3-6-24-20)10-17-19(12-25-21(17)18)13-4-7-29(27,28)8-5-13/h1-2,9-13,24-25,27-28H,3-8H2,(H2,23,26)
InChIKeyMSLKAVBQJLPUQN-UHFFFAOYSA-N
XLogP4.53
TPSA111.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
CID 66747190
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-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-[(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-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747002
3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66746633
3-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-1H-indole-7-carboxamide
CID 66746755

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide (CID 66746277) is 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccc3c(c2)CCN3)cc2c(C3CCS(O)(O)CC3)c[nH]c12.
What is the InChIKey of 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
The InChIKey is MSLKAVBQJLPUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c23-22(26)18-11-16(14-1-2-20-15(9-14)3-6-24-20)10-17-19(12-25-21(17)18)13-4-7-29(27,28)8-5-13/h1-2,9-13,24-25,27-28H,3-8H2,(H2,23,26).
What are the key properties of 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.53, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66746277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).