N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide

C25H32N2O3S — CID 90464187

IUPACN-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide
SMILESCC1(C)C(C(=O)c2cn(CCCCC(=O)NC3CCSC3=O)c3ccccc23)C1(C)C
InChIInChI=1S/C25H32N2O3S/c1-24(2)22(25(24,3)4)21(29)17-15-27(19-10-6-5-9-16(17)19)13-8-7-11-20(28)26-18-12-14-31-23(18)30/h5-6,9-10,15,18,22H,7-8,11-14H2,1-4H3,(H,26,28)
InChIKeyWVVQDXNMKHCGNF-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.82
Rot. Bonds8

About N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide

N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide (PubChem CID 90464187) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide
PubChem CID90464187
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide
SMILESCC1(C)C(C(=O)c2cn(CCCCC(=O)NC3CCSC3=O)c3ccccc23)C1(C)C
InChIInChI=1S/C25H32N2O3S/c1-24(2)22(25(24,3)4)21(29)17-15-27(19-10-6-5-9-16(17)19)13-8-7-11-20(28)26-18-12-14-31-23(18)30/h5-6,9-10,15,18,22H,7-8,11-14H2,1-4H3,(H,26,28)
InChIKeyWVVQDXNMKHCGNF-UHFFFAOYSA-N
XLogP4.82
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide (CID 90464187) is N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide is CC1(C)C(C(=O)c2cn(CCCCC(=O)NC3CCSC3=O)c3ccccc23)C1(C)C.
What is the InChIKey of N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide?
The InChIKey is WVVQDXNMKHCGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-24(2)22(25(24,3)4)21(29)17-15-27(19-10-6-5-9-16(17)19)13-8-7-11-20(28)26-18-12-14-31-23(18)30/h5-6,9-10,15,18,22H,7-8,11-14H2,1-4H3,(H,26,28).
What are the key properties of N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide?
N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide has a molecular weight of 440.61 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide is sourced from PubChem (CID 90464187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).