(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide

C25H25N3O5 — CID 95098722

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CC2)C1
InChIInChI=1S/C25H25N3O5/c29-23-11-18(24(30)26-12-15-1-6-21-22(9-15)33-14-32-21)13-28(23)19-4-5-20-17(10-19)7-8-27(20)25(31)16-2-3-16/h1,4-6,9-10,16,18H,2-3,7-8,11-14H2,(H,26,30)/t18-/m0/s1
InChIKeyUPXRWNGGHRPWND-SFHVURJKSA-N
MW447.49 g/mol
LogP2.38
Rot. Bonds5

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 95098722) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID95098722
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CC2)C1
InChIInChI=1S/C25H25N3O5/c29-23-11-18(24(30)26-12-15-1-6-21-22(9-15)33-14-32-21)13-28(23)19-4-5-20-17(10-19)7-8-27(20)25(31)16-2-3-16/h1,4-6,9-10,16,18H,2-3,7-8,11-14H2,(H,26,30)/t18-/m0/s1
InChIKeyUPXRWNGGHRPWND-SFHVURJKSA-N
XLogP2.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[1-(cyclobutanecarbonyl)-2,3-dihydroindol-5-yl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098830
1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 53155840
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098495
(3S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098496
N-[(4-methylphenyl)methyl]-5-oxo-1-(1-propanoyl-2,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide
CID 53155746
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081856
(3R)-N-[(2S)-butan-2-yl]-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 95098696
(3S)-N-[(3-methylphenyl)methyl]-5-oxo-1-(1-propanoyl-2,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide
CID 95098686
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 53155687

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide (CID 95098722) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CC2)C1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UPXRWNGGHRPWND-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-23-11-18(24(30)26-12-15-1-6-21-22(9-15)33-14-32-21)13-28(23)19-4-5-20-17(10-19)7-8-27(20)25(31)16-2-3-16/h1,4-6,9-10,16,18H,2-3,7-8,11-14H2,(H,26,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95098722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).