tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole

C34H45N3O2S — CID 143759201

About tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole

tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole (PubChem CID 143759201) has the molecular formula C34H45N3O2S and a molecular weight of 559.82 g/mol. Its IUPAC name is tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole.

Molecular Properties

• Compound Name: tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole
• PubChem CID: 143759201
• Molecular Formula: C34H45N3O2S
• Molecular Weight: 559.82 g/mol
• Exact Mass: 559.32
• IUPAC Name: tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole
• SMILES: C.CCCc1c[nH]c2c(C)cccc12.Cc1ccc(Nc2ccnc3c2CCC3SC(=O)OC(C)(C)C)cc1C
• InChI: InChI=1S/C21H26N2O2S.C12H15N.CH4/c1-13-6-7-15(12-14(13)2)23-17-10-11-22-19-16(17)8-9-18(19)26-20(24)25-21(3,4)5;1-3-5-10-8-13-12-9(2)6-4-7-11(10)12;/h6-7,10-12,18H,8-9H2,1-5H3,(H,22,23);4,6-8,13H,3,5H2,1-2H3;1H4
• InChIKey: VHAHSYXYFZXXLF-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.82
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole?

The IUPAC name of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole (CID 143759201) is tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole.

What is the SMILES notation for tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole?

The canonical SMILES for tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole is C.CCCc1c[nH]c2c(C)cccc12.Cc1ccc(Nc2ccnc3c2CCC3SC(=O)OC(C)(C)C)cc1C.

What is the InChIKey of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole?

The InChIKey is VHAHSYXYFZXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.C12H15N.CH4/c1-13-6-7-15(12-14(13)2)23-17-10-11-22-19-16(17)8-9-18(19)26-20(24)25-21(3,4)5;1-3-5-10-8-13-12-9(2)6-4-7-11(10)12;/h6-7,10-12,18H,8-9H2,1-5H3,(H,22,23);4,6-8,13H,3,5H2,1-2H3;1H4.

What are the key properties of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole?

tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole has a molecular weight of 559.82 g/mol, XLogP of 10.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate;methane;7-methyl-3-propyl-1H-indole is sourced from PubChem (CID 143759201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).