(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid

C22H22BrN3O3S — CID 11248793

IUPAC(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2cnccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21
InChIInChI=1S/C22H22BrN3O3S/c23-14-2-4-15-12(7-14)1-3-17(15)18(11-30)21(27)26-19(22(28)29)8-13-9-25-20-10-24-6-5-16(13)20/h2,4-7,9-10,17-19,25,30H,1,3,8,11H2,(H,26,27)(H,28,29)/t17-,18-,19-/m0/s1
InChIKeyHBRLOJQJBDMRAK-FHWLQOOXSA-N
MW488.41 g/mol
LogP3.71
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid (PubChem CID 11248793) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid
PubChem CID11248793
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2cnccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21
InChIInChI=1S/C22H22BrN3O3S/c23-14-2-4-15-12(7-14)1-3-17(15)18(11-30)21(27)26-19(22(28)29)8-13-9-25-20-10-24-6-5-16(13)20/h2,4-7,9-10,17-19,25,30H,1,3,8,11H2,(H,26,27)(H,28,29)/t17-,18-,19-/m0/s1
InChIKeyHBRLOJQJBDMRAK-FHWLQOOXSA-N
XLogP3.71
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 22732588
methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate
CID 22732560
(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10454147
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
CID 10455810
(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
CID 11176204
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid (CID 11248793) is (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2cnccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid?
The InChIKey is HBRLOJQJBDMRAK-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c23-14-2-4-15-12(7-14)1-3-17(15)18(11-30)21(27)26-19(22(28)29)8-13-9-25-20-10-24-6-5-16(13)20/h2,4-7,9-10,17-19,25,30H,1,3,8,11H2,(H,26,27)(H,28,29)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid has a molecular weight of 488.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid is sourced from PubChem (CID 11248793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).