5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole

C25H26N4O3S — CID 163658309

IUPAC5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)C1C=C(c2ccc(OCCn3ccnc3)c3[nH]c4ncc(C)cc4c23)C=CC1
InChIInChI=1S/C25H26N4O3S/c1-3-33(30,31)19-6-4-5-18(14-19)20-7-8-22(32-12-11-29-10-9-26-16-29)24-23(20)21-13-17(2)15-27-25(21)28-24/h4-5,7-10,13-16,19H,3,6,11-12H2,1-2H3,(H,27,28)
InChIKeyISDYHCUKJLEKBB-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.45
Rot. Bonds7

About 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole

5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole (PubChem CID 163658309) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole
PubChem CID163658309
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)C1C=C(c2ccc(OCCn3ccnc3)c3[nH]c4ncc(C)cc4c23)C=CC1
InChIInChI=1S/C25H26N4O3S/c1-3-33(30,31)19-6-4-5-18(14-19)20-7-8-22(32-12-11-29-10-9-26-16-29)24-23(20)21-13-17(2)15-27-25(21)28-24/h4-5,7-10,13-16,19H,3,6,11-12H2,1-2H3,(H,27,28)
InChIKeyISDYHCUKJLEKBB-UHFFFAOYSA-N
XLogP4.45
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1H-imidazol-5-ylmethoxy)-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinoline
CID 76328399
3-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[4,5-b]pyridine
CID 145966247
1-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole
CID 145967023
1-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[4,5-c]pyridine
CID 145975243
4-(7-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86269002
4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]-1H-imidazo[4,5-c]pyridine
CID 118472579
Imidazole derivative 11
CID 9930072
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 24955925
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24957003
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24957006
2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate
CID 25019316
2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
CID 25019317

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole?
The IUPAC name of 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole (CID 163658309) is 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole is CCS(=O)(=O)C1C=C(c2ccc(OCCn3ccnc3)c3[nH]c4ncc(C)cc4c23)C=CC1.
What is the InChIKey of 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole?
The InChIKey is ISDYHCUKJLEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-33(30,31)19-6-4-5-18(14-19)20-7-8-22(32-12-11-29-10-9-26-16-29)24-23(20)21-13-17(2)15-27-25(21)28-24/h4-5,7-10,13-16,19H,3,6,11-12H2,1-2H3,(H,27,28).
What are the key properties of 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole?
5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole has a molecular weight of 462.58 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylcyclohexa-1,5-dien-1-yl)-8-(2-imidazol-1-ylethoxy)-3-methyl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 163658309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).