3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid

C23H24N4O4 — CID 118207765

IUPAC3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nc2ccn(C)c2cc1C1=CCN(C(=O)O)C1
InChIInChI=1S/C23H24N4O4/c1-15(24-22(28)31-14-16-6-4-3-5-7-16)21-18(17-8-11-27(13-17)23(29)30)12-20-19(25-21)9-10-26(20)2/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,28)(H,29,30)/t15-/m0/s1
InChIKeyXUNNWOYFQMJREC-HNNXBMFYSA-N
MW420.47 g/mol
LogP3.94
Rot. Bonds5

About 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid

3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 118207765) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID118207765
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nc2ccn(C)c2cc1C1=CCN(C(=O)O)C1
InChIInChI=1S/C23H24N4O4/c1-15(24-22(28)31-14-16-6-4-3-5-7-16)21-18(17-8-11-27(13-17)23(29)30)12-20-19(25-21)9-10-26(20)2/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,28)(H,29,30)/t15-/m0/s1
InChIKeyXUNNWOYFQMJREC-HNNXBMFYSA-N
XLogP3.94
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

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CID 67433032
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CID 10804659
benzyl N-[(1R)-1-imidazo[1,2-a]pyridin-2-ylethyl]carbamate
CID 58796844
benzyl N-[1-(3-iodoimidazo[1,2-a]pyrazin-2-yl)ethyl]carbamate
CID 67432906
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CID 167742564
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[1-(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]carbamate
CID 58796860
3-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 67432387
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 90301797

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid (CID 118207765) is 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid is C[C@H](NC(=O)OCc1ccccc1)c1nc2ccn(C)c2cc1C1=CCN(C(=O)O)C1.
What is the InChIKey of 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is XUNNWOYFQMJREC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(24-22(28)31-14-16-6-4-3-5-7-16)21-18(17-8-11-27(13-17)23(29)30)12-20-19(25-21)9-10-26(20)2/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid?
3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]pyrrolo[3,2-b]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 118207765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).