(2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C24H27N3O3 — CID 71826165

IUPAC(2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCOCCn1ccc2c(NC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cccc21
InChIInChI=1S/C24H27N3O3/c1-16(2)22(27-15-17-7-4-5-8-18(17)24(27)29)23(28)25-20-9-6-10-21-19(20)11-12-26(21)13-14-30-3/h4-12,16,22H,13-15H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyPSCZBMFEPKJRLM-QFIPXVFZSA-N
MW405.50 g/mol
LogP3.91
Rot. Bonds7

About (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 71826165) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID71826165
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCOCCn1ccc2c(NC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cccc21
InChIInChI=1S/C24H27N3O3/c1-16(2)22(27-15-17-7-4-5-8-18(17)24(27)29)23(28)25-20-9-6-10-21-19(20)11-12-26(21)13-14-30-3/h4-12,16,22H,13-15H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyPSCZBMFEPKJRLM-QFIPXVFZSA-N
XLogP3.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 71826165) is (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is COCCn1ccc2c(NC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cccc21.
What is the InChIKey of (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is PSCZBMFEPKJRLM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)22(27-15-17-7-4-5-8-18(17)24(27)29)23(28)25-20-9-6-10-21-19(20)11-12-26(21)13-14-30-3/h4-12,16,22H,13-15H2,1-3H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 405.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(2-methoxyethyl)indol-4-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 71826165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).