tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate

C25H30N4O6S — CID 50997121

IUPACtert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cn3ccc4cc(S(C)(=O)=O)cc([N+](=O)[O-])c43)nc2)CC1
InChIInChI=1S/C25H30N4O6S/c1-25(2,3)35-24(30)27-10-7-17(8-11-27)19-5-6-20(26-15-19)16-28-12-9-18-13-21(36(4,33)34)14-22(23(18)28)29(31)32/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3
InChIKeyMAFLFQGEIXSRDE-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 50997121) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID50997121
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Nametert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cn3ccc4cc(S(C)(=O)=O)cc([N+](=O)[O-])c43)nc2)CC1
InChIInChI=1S/C25H30N4O6S/c1-25(2,3)35-24(30)27-10-7-17(8-11-27)19-5-6-20(26-15-19)16-28-12-9-18-13-21(36(4,33)34)14-22(23(18)28)29(31)32/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3
InChIKeyMAFLFQGEIXSRDE-UHFFFAOYSA-N
XLogP4.51
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.51
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'}

Analyze tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate 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

tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 71082660
tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50996948
tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 140595955
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
CID 162745881
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 50997121) is tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cn3ccc4cc(S(C)(=O)=O)cc([N+](=O)[O-])c43)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is MAFLFQGEIXSRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-25(2,3)35-24(30)27-10-7-17(8-11-27)19-5-6-20(26-15-19)16-28-12-9-18-13-21(36(4,33)34)14-22(23(18)28)29(31)32/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 50997121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).