[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate

C20H19ClN4O5 — CID 88838053

IUPAC[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate
SMILESC[C@@H](NOC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19ClN4O5/c1-12(13-2-5-16(6-3-13)25(28)29)24-30-20(27)19(23-11-26)8-14-10-22-18-9-15(21)4-7-17(14)18/h2-7,9-12,19,22,24H,8H2,1H3,(H,23,26)/t12-,19+/m1/s1
InChIKeyYWNZPTKPJNKBTO-BLVKFPJESA-N
MW430.85 g/mol
LogP3.20
Rot. Bonds9

About [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate

[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate (PubChem CID 88838053) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate.

Molecular Properties

Compound Name[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate
PubChem CID88838053
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Name[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate
SMILESC[C@@H](NOC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19ClN4O5/c1-12(13-2-5-16(6-3-13)25(28)29)24-30-20(27)19(23-11-26)8-14-10-22-18-9-15(21)4-7-17(14)18/h2-7,9-12,19,22,24H,8H2,1H3,(H,23,26)/t12-,19+/m1/s1
InChIKeyYWNZPTKPJNKBTO-BLVKFPJESA-N
XLogP3.20
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate 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

3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
CID 70159952
(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 177273359
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 600253
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514
3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
CID 121353891
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
N-[(6-chloro-1H-indol-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 78968571
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
2-methylpropyl N-[(2R)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 40586800

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate?
The IUPAC name of [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate (CID 88838053) is [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate.
What is the SMILES notation for [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate?
The canonical SMILES for [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate is C[C@@H](NOC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate?
The InChIKey is YWNZPTKPJNKBTO-BLVKFPJESA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-12(13-2-5-16(6-3-13)25(28)29)24-30-20(27)19(23-11-26)8-14-10-22-18-9-15(21)4-7-17(14)18/h2-7,9-12,19,22,24H,8H2,1H3,(H,23,26)/t12-,19+/m1/s1.
What are the key properties of [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate?
[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate has a molecular weight of 430.85 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate is sourced from PubChem (CID 88838053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).