6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide

C26H36N4O2S — CID 54670368

IUPAC6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(SCCCN(C)C)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C26H36N4O2S/c1-16(2)30-15-18(4)24-21(12-20(13-23(24)30)33-10-8-9-29(6)7)25(31)27-14-22-17(3)11-19(5)28-26(22)32/h11-13,15-16H,8-10,14H2,1-7H3,(H,27,31)(H,28,32)
InChIKeyWPVKIJRVPMUEHD-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.81
Rot. Bonds9

About 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide

6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide (PubChem CID 54670368) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
PubChem CID54670368
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(SCCCN(C)C)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C26H36N4O2S/c1-16(2)30-15-18(4)24-21(12-20(13-23(24)30)33-10-8-9-29(6)7)25(31)27-14-22-17(3)11-19(5)28-26(22)32/h11-13,15-16H,8-10,14H2,1-7H3,(H,27,31)(H,28,32)
InChIKeyWPVKIJRVPMUEHD-UHFFFAOYSA-N
XLogP4.81
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide (CID 54670368) is 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(SCCCN(C)C)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.
What is the InChIKey of 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The InChIKey is WPVKIJRVPMUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-16(2)30-15-18(4)24-21(12-20(13-23(24)30)33-10-8-9-29(6)7)25(31)27-14-22-17(3)11-19(5)28-26(22)32/h11-13,15-16H,8-10,14H2,1-7H3,(H,27,31)(H,28,32).
What are the key properties of 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide has a molecular weight of 468.67 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propylsulfanyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 54670368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).