3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate

C26H34N3O3S- — CID 155142335

IUPAC3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate
SMILESCc1c(-c2[nH]c3ccc(CC4CN(CCCS(=O)[O-])C4)cc3c2C(C)C)cn(C)c(=O)c1C
InChIInChI=1S/C26H35N3O3S/c1-16(2)24-21-12-19(11-20-13-29(14-20)9-6-10-33(31)32)7-8-23(21)27-25(24)22-15-28(5)26(30)18(4)17(22)3/h7-8,12,15-16,20,27H,6,9-11,13-14H2,1-5H3,(H,31,32)/p-1
InChIKeySSBVPKVKGRJKAV-UHFFFAOYSA-M
MW468.64 g/mol
LogP4.02
Rot. Bonds8

About 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate

3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate (PubChem CID 155142335) has the molecular formula C26H34N3O3S- and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate.

Molecular Properties

Compound Name3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate
PubChem CID155142335
Molecular FormulaC26H34N3O3S-
Molecular Weight468.64 g/mol
Exact Mass468.23
IUPAC Name3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate
SMILESCc1c(-c2[nH]c3ccc(CC4CN(CCCS(=O)[O-])C4)cc3c2C(C)C)cn(C)c(=O)c1C
InChIInChI=1S/C26H35N3O3S/c1-16(2)24-21-12-19(11-20-13-29(14-20)9-6-10-33(31)32)7-8-23(21)27-25(24)22-15-28(5)26(30)18(4)17(22)3/h7-8,12,15-16,20,27H,6,9-11,13-14H2,1-5H3,(H,31,32)/p-1
InChIKeySSBVPKVKGRJKAV-UHFFFAOYSA-M
XLogP4.02
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate?
The IUPAC name of 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate (CID 155142335) is 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate.
What is the SMILES notation for 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate?
The canonical SMILES for 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate is Cc1c(-c2[nH]c3ccc(CC4CN(CCCS(=O)[O-])C4)cc3c2C(C)C)cn(C)c(=O)c1C.
What is the InChIKey of 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate?
The InChIKey is SSBVPKVKGRJKAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H35N3O3S/c1-16(2)24-21-12-19(11-20-13-29(14-20)9-6-10-33(31)32)7-8-23(21)27-25(24)22-15-28(5)26(30)18(4)17(22)3/h7-8,12,15-16,20,27H,6,9-11,13-14H2,1-5H3,(H,31,32)/p-1.
What are the key properties of 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate?
3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate has a molecular weight of 468.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-propan-2-yl-2-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-1H-indol-5-yl]methyl]azetidin-1-yl]propane-1-sulfinate is sourced from PubChem (CID 155142335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).