but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole

C23H23N3O4S — CID 67712986

IUPACbut-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
SMILESCN1CC=C(c2c[nH]c3ccc(Sc4ccccn4)cc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19N3S.C4H4O4/c1-22-10-7-14(8-11-22)17-13-21-18-6-5-15(12-16(17)18)23-19-4-2-3-9-20-19;5-3(6)1-2-4(7)8/h2-7,9,12-13,21H,8,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWOGSVXWWWMSKFT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.14
Rot. Bonds5

About but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole

but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole (PubChem CID 67712986) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
PubChem CID67712986
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namebut-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
SMILESCN1CC=C(c2c[nH]c3ccc(Sc4ccccn4)cc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19N3S.C4H4O4/c1-22-10-7-14(8-11-22)17-13-21-18-6-5-15(12-16(17)18)23-19-4-2-3-9-20-19;5-3(6)1-2-4(7)8/h2-7,9,12-13,21H,8,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWOGSVXWWWMSKFT-UHFFFAOYSA-N
XLogP4.14
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
CID 70105932
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059
N-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carboxamide;hydrate;hydrochloride
CID 67923514
5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;ethane
CID 143668199
2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-(3-phenylphenyl)ethanone
CID 23003762
methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
CID 15951273
4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143765594
5-methylsulfanyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3066252
5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 19710019
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
4-(5-amino-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66958274
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole?
The IUPAC name of but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole (CID 67712986) is but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole.
What is the SMILES notation for but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole?
The canonical SMILES for but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole is CN1CC=C(c2c[nH]c3ccc(Sc4ccccn4)cc23)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole?
The InChIKey is WOGSVXWWWMSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S.C4H4O4/c1-22-10-7-14(8-11-22)17-13-21-18-6-5-15(12-16(17)18)23-19-4-2-3-9-20-19;5-3(6)1-2-4(7)8/h2-7,9,12-13,21H,8,10-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole?
but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole has a molecular weight of 437.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole is sourced from PubChem (CID 67712986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).