[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid

C24H26N3O6P — CID 126641404

IUPAC[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)c2ccc(P(=O)(O)O)cc12
InChIInChI=1S/C24H26N3O6P/c1-16(28)20-14-26(21-10-9-18(12-19(20)21)34(31,32)33)15-23(29)27-11-5-8-22(27)24(30)25-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,22H,5,8,11,13,15H2,1H3,(H,25,30)(H2,31,32,33)/t22-/m0/s1
InChIKeyGLVYQHPBBONIQA-QFIPXVFZSA-N
MW483.46 g/mol
LogP1.95
Rot. Bonds7

About [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid

[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid (PubChem CID 126641404) has the molecular formula C24H26N3O6P and a molecular weight of 483.46 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
PubChem CID126641404
Molecular FormulaC24H26N3O6P
Molecular Weight483.46 g/mol
Exact Mass483.16
IUPAC Name[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)c2ccc(P(=O)(O)O)cc12
InChIInChI=1S/C24H26N3O6P/c1-16(28)20-14-26(21-10-9-18(12-19(20)21)34(31,32)33)15-23(29)27-11-5-8-22(27)24(30)25-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,22H,5,8,11,13,15H2,1H3,(H,25,30)(H2,31,32,33)/t22-/m0/s1
InChIKeyGLVYQHPBBONIQA-QFIPXVFZSA-N
XLogP1.95
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322860
3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
CID 126617575
1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123358984
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 129106692
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 138631631
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
CID 130198997
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid (CID 126641404) is [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)c2ccc(P(=O)(O)O)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
The InChIKey is GLVYQHPBBONIQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N3O6P/c1-16(28)20-14-26(21-10-9-18(12-19(20)21)34(31,32)33)15-23(29)27-11-5-8-22(27)24(30)25-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,22H,5,8,11,13,15H2,1H3,(H,25,30)(H2,31,32,33)/t22-/m0/s1.
What are the key properties of [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid has a molecular weight of 483.46 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid is sourced from PubChem (CID 126641404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).