2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide

C29H35FN4O2S — CID 177026649

IUPAC2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide
SMILESCC.CC1Cc2cc(F)c(S(=O)/N=C/N(C)C)cc2N1C=O.c1ccc(-c2ccc3c(c2)CCC3)nc1
InChIInChI=1S/C14H13N.C13H16FN3O2S.C2H6/c1-2-9-15-14(6-1)13-8-7-11-4-3-5-12(11)10-13;1-9-4-10-5-11(14)13(6-12(10)17(9)8-18)20(19)15-7-16(2)3;1-2/h1-2,6-10H,3-5H2;5-9H,4H2,1-3H3;1-2H3/b;15-7+;
InChIKeySZJHMTIVNARZNL-OMLYNKHZSA-N
MW522.69 g/mol
LogP5.61
Rot. Bonds5

About 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide

2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide (PubChem CID 177026649) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide
PubChem CID177026649
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide
SMILESCC.CC1Cc2cc(F)c(S(=O)/N=C/N(C)C)cc2N1C=O.c1ccc(-c2ccc3c(c2)CCC3)nc1
InChIInChI=1S/C14H13N.C13H16FN3O2S.C2H6/c1-2-9-15-14(6-1)13-8-7-11-4-3-5-12(11)10-13;1-9-4-10-5-11(14)13(6-12(10)17(9)8-18)20(19)15-7-16(2)3;1-2/h1-2,6-10H,3-5H2;5-9H,4H2,1-3H3;1-2H3/b;15-7+;
InChIKeySZJHMTIVNARZNL-OMLYNKHZSA-N
XLogP5.61
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine
CID 170593304
[5-fluoro-6-(2-methoxyethylsulfinyl)-2,3-dihydroindol-1-yl]-[(2R)-5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 177035185
2-[4-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)phenyl]pyridine
CID 177102277
2-fluoro-5-pyridin-2-ylbenzaldehyde
CID 63680969
6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine
CID 170593330
5-fluoro-1-(5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl)-2,3-dihydroindole-6-sulfonamide
CID 170393225
[5-fluoro-6-(propylsulfonimidoyl)-2,3-dihydroindol-1-yl]-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl]methanone
CID 176766207
(2S)-5-fluoro-2-methyl-1-[1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 178151811
(2E)-2-(7-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 82544245
(2S,3R)-5-fluoro-2,3-dimethyl-1-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170335992
(3,6-dimethyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)methanone
CID 170593316
(2S)-2-(difluoromethyl)-5-fluoro-1-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170335979

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide (CID 177026649) is 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide is CC.CC1Cc2cc(F)c(S(=O)/N=C/N(C)C)cc2N1C=O.c1ccc(-c2ccc3c(c2)CCC3)nc1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide?
The InChIKey is SZJHMTIVNARZNL-OMLYNKHZSA-N. The full InChI is InChI=1S/C14H13N.C13H16FN3O2S.C2H6/c1-2-9-15-14(6-1)13-8-7-11-4-3-5-12(11)10-13;1-9-4-10-5-11(14)13(6-12(10)17(9)8-18)20(19)15-7-16(2)3;1-2/h1-2,6-10H,3-5H2;5-9H,4H2,1-3H3;1-2H3/b;15-7+;.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide?
2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide has a molecular weight of 522.69 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 177026649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).