2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]

C20H27N2O3S- — CID 118169130

IUPAC2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]
SMILESCC(C)c1cc(C2(NS(=O)[O-])CCCCC2)cc2c1NC(=O)C21CCC1
InChIInChI=1S/C20H28N2O3S/c1-13(2)15-11-14(20(22-26(24)25)9-4-3-5-10-20)12-16-17(15)21-18(23)19(16)7-6-8-19/h11-13,22H,3-10H2,1-2H3,(H,21,23)(H,24,25)/p-1
InChIKeyPARPVQUSLUDLOX-UHFFFAOYSA-M
MW375.51 g/mol
LogP3.73
Rot. Bonds4

About 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]

2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane] (PubChem CID 118169130) has the molecular formula C20H27N2O3S- and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane].

Molecular Properties

Compound Name2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]
PubChem CID118169130
Molecular FormulaC20H27N2O3S-
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]
SMILESCC(C)c1cc(C2(NS(=O)[O-])CCCCC2)cc2c1NC(=O)C21CCC1
InChIInChI=1S/C20H28N2O3S/c1-13(2)15-11-14(20(22-26(24)25)9-4-3-5-10-20)12-16-17(15)21-18(23)19(16)7-6-8-19/h11-13,22H,3-10H2,1-2H3,(H,21,23)(H,24,25)/p-1
InChIKeyPARPVQUSLUDLOX-UHFFFAOYSA-M
XLogP3.73
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]?
The IUPAC name of 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane] (CID 118169130) is 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane].
What is the SMILES notation for 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]?
The canonical SMILES for 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane] is CC(C)c1cc(C2(NS(=O)[O-])CCCCC2)cc2c1NC(=O)C21CCC1.
What is the InChIKey of 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]?
The InChIKey is PARPVQUSLUDLOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28N2O3S/c1-13(2)15-11-14(20(22-26(24)25)9-4-3-5-10-20)12-16-17(15)21-18(23)19(16)7-6-8-19/h11-13,22H,3-10H2,1-2H3,(H,21,23)(H,24,25)/p-1.
What are the key properties of 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane]?
2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane] has a molecular weight of 375.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-7-propan-2-yl-5-[1-(sulfinatoamino)cyclohexyl]spiro[1H-indole-3,1'-cyclobutane] is sourced from PubChem (CID 118169130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).