tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate

C23H33ClN4O6S — CID 166929283

IUPACtert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2c([N+](=O)[O-])cnc3c2cc(Cl)n3COCCS(C)(C)C)C1
InChIInChI=1S/C23H33ClN4O6S/c1-23(2,3)34-22(30)26-8-7-15(13-26)20(29)19-16-11-18(24)27(14-33-9-10-35(4,5)6)21(16)25-12-17(19)28(31)32/h11-12,15H,7-10,13-14H2,1-6H3
InChIKeyRQICCIXEIMYCSN-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 166929283) has the molecular formula C23H33ClN4O6S and a molecular weight of 529.06 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate
PubChem CID166929283
Molecular FormulaC23H33ClN4O6S
Molecular Weight529.06 g/mol
Exact Mass528.18
IUPAC Nametert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2c([N+](=O)[O-])cnc3c2cc(Cl)n3COCCS(C)(C)C)C1
InChIInChI=1S/C23H33ClN4O6S/c1-23(2,3)34-22(30)26-8-7-15(13-26)20(29)19-16-11-18(24)27(14-33-9-10-35(4,5)6)21(16)25-12-17(19)28(31)32/h11-12,15H,7-10,13-14H2,1-6H3
InChIKeyRQICCIXEIMYCSN-UHFFFAOYSA-N
XLogP4.71
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
CID 164780496
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
CID 107092100
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate
CID 86679987
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate (CID 166929283) is tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2c([N+](=O)[O-])cnc3c2cc(Cl)n3COCCS(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is RQICCIXEIMYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O6S/c1-23(2,3)34-22(30)26-8-7-15(13-26)20(29)19-16-11-18(24)27(14-33-9-10-35(4,5)6)21(16)25-12-17(19)28(31)32/h11-12,15H,7-10,13-14H2,1-6H3.
What are the key properties of tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 529.06 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-5-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-4-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166929283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).