methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate

C22H22ClN3O6S — CID 66974338

IUPACmethyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(CSCc1ccc(OC)cc1)NC(=O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C22H22ClN3O6S/c1-31-17-5-3-13(4-6-17)11-33-12-16(10-20(27)32-2)24-22(28)18-8-14-7-15(23)9-19(26(29)30)21(14)25-18/h3-9,16,25H,10-12H2,1-2H3,(H,24,28)
InChIKeySLBPQEIOHNQCBH-UHFFFAOYSA-N
MW491.95 g/mol
LogP4.33
Rot. Bonds10

About methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate

methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate (PubChem CID 66974338) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
PubChem CID66974338
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Namemethyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(CSCc1ccc(OC)cc1)NC(=O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C22H22ClN3O6S/c1-31-17-5-3-13(4-6-17)11-33-12-16(10-20(27)32-2)24-22(28)18-8-14-7-15(23)9-19(26(29)30)21(14)25-18/h3-9,16,25H,10-12H2,1-2H3,(H,24,28)
InChIKeySLBPQEIOHNQCBH-UHFFFAOYSA-N
XLogP4.33
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate with MolForge

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Related Compounds

5-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
CID 167813974
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
CID 143825680
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 53279539

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate (CID 66974338) is methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate is COC(=O)CC(CSCc1ccc(OC)cc1)NC(=O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The InChIKey is SLBPQEIOHNQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-31-17-5-3-13(4-6-17)11-33-12-16(10-20(27)32-2)24-22(28)18-8-14-7-15(23)9-19(26(29)30)21(14)25-18/h3-9,16,25H,10-12H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate has a molecular weight of 491.95 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-7-nitro-1H-indole-2-carbonyl)amino]-4-[(4-methoxyphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 66974338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).