methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide

C26H21N3O5S — CID 158775720

IUPACmethyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide
SMILESCOC(=O)c1cnc(C)c(C(=O)c2cc3c(C)cc(C#N)cc3n2-c2ccccc2)c1C.O=S=O
InChIInChI=1S/C26H21N3O3.O2S/c1-15-10-18(13-27)11-22-20(15)12-23(29(22)19-8-6-5-7-9-19)25(30)24-16(2)21(26(31)32-4)14-28-17(24)3;1-3-2/h5-12,14H,1-4H3;
InChIKeyIQLIMUSCBMTMCT-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.17
Rot. Bonds4

About methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide

methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide (PubChem CID 158775720) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide.

Molecular Properties

Compound Namemethyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide
PubChem CID158775720
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Namemethyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide
SMILESCOC(=O)c1cnc(C)c(C(=O)c2cc3c(C)cc(C#N)cc3n2-c2ccccc2)c1C.O=S=O
InChIInChI=1S/C26H21N3O3.O2S/c1-15-10-18(13-27)11-22-20(15)12-23(29(22)19-8-6-5-7-9-19)25(30)24-16(2)21(26(31)32-4)14-28-17(24)3;1-3-2/h5-12,14H,1-4H3;
InChIKeyIQLIMUSCBMTMCT-UHFFFAOYSA-N
XLogP4.17
TPSA119.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
Ethyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 16090079
Methyl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 523214
Propan-2-yl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 757402
Methyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 145984327
Ethyl 10-methyl-5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 44567538
Dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate
CID 45112220
Dimethyl 7-methyl-3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate
CID 45112222
3-Benzoyl-pyrrolo(2,1-A)isoquinoline-1-carboxylic acid ethyl ester
CID 4479676
Dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 12957558
Ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 4601848
Ethyl 3-(1-naphthoyl)-5-(2-pyridinyl)-1-indolizinecarboxylate
CID 1278703

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide?
The IUPAC name of methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide (CID 158775720) is methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide.
What is the SMILES notation for methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide?
The canonical SMILES for methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide is COC(=O)c1cnc(C)c(C(=O)c2cc3c(C)cc(C#N)cc3n2-c2ccccc2)c1C.O=S=O.
What is the InChIKey of methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide?
The InChIKey is IQLIMUSCBMTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3.O2S/c1-15-10-18(13-27)11-22-20(15)12-23(29(22)19-8-6-5-7-9-19)25(30)24-16(2)21(26(31)32-4)14-28-17(24)3;1-3-2/h5-12,14H,1-4H3;.
What are the key properties of methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide?
methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide has a molecular weight of 487.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide is sourced from PubChem (CID 158775720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).