(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide

C21H19N3O2 — CID 95151014

IUPAC(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C21H19N3O2/c1-13-17-8-4-5-9-18(17)21(26)24(13)14(2)20(25)22-12-16-11-15-7-3-6-10-19(15)23-16/h3-11,14,23H,1,12H2,2H3,(H,22,25)/t14-/m0/s1
InChIKeyPWBPNJIMRCTVNK-AWEZNQCLSA-N
MW345.40 g/mol
LogP3.30
Rot. Bonds4

About (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide

(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide (PubChem CID 95151014) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
PubChem CID95151014
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C21H19N3O2/c1-13-17-8-4-5-9-18(17)21(26)24(13)14(2)20(25)22-12-16-11-15-7-3-6-10-19(15)23-16/h3-11,14,23H,1,12H2,2H3,(H,22,25)/t14-/m0/s1
InChIKeyPWBPNJIMRCTVNK-AWEZNQCLSA-N
XLogP3.30
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3,3-diphenylpropyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 25493592
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
CID 90653128
N-butan-2-yl-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 47137532
(2R)-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 34211250
1H-indol-2-ylmethylcarbamic acid
CID 68691362
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176
(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
CID 69296115
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42885190
(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 25487819
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide (CID 95151014) is (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide is C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCc1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The InChIKey is PWBPNJIMRCTVNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-17-8-4-5-9-18(17)21(26)24(13)14(2)20(25)22-12-16-11-15-7-3-6-10-19(15)23-16/h3-11,14,23H,1,12H2,2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide has a molecular weight of 345.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide is sourced from PubChem (CID 95151014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).