methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate

C20H19N3O6S — CID 164943971

IUPACmethyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C20H19N3O6S/c1-29-19(24)20(10-5-6-11-20)17-15-9-12-22(18(15)21-13-16(17)23(25)26)30(27,28)14-7-3-2-4-8-14/h2-4,7-9,12-13H,5-6,10-11H2,1H3
InChIKeyMXGMYPGPYQVNHH-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.17
Rot. Bonds5

About methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate

methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate (PubChem CID 164943971) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate
PubChem CID164943971
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Namemethyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C20H19N3O6S/c1-29-19(24)20(10-5-6-11-20)17-15-9-12-22(18(15)21-13-16(17)23(25)26)30(27,28)14-7-3-2-4-8-14/h2-4,7-9,12-13H,5-6,10-11H2,1H3
InChIKeyMXGMYPGPYQVNHH-UHFFFAOYSA-N
XLogP3.17
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate (CID 164943971) is methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate is COC(=O)C1(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate?
The InChIKey is MXGMYPGPYQVNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-29-19(24)20(10-5-6-11-20)17-15-9-12-22(18(15)21-13-16(17)23(25)26)30(27,28)14-7-3-2-4-8-14/h2-4,7-9,12-13H,5-6,10-11H2,1H3.
What are the key properties of methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate?
methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 164943971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).