1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide

C18H19ClN2O4 — CID 141491450

IUPAC1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide
SMILESCC1(CCNC(=O)c2cn(C3COC3Cl)c3ccccc23)OC=CO1
InChIInChI=1S/C18H19ClN2O4/c1-18(24-8-9-25-18)6-7-20-17(22)13-10-21(15-11-23-16(15)19)14-5-3-2-4-12(13)14/h2-5,8-10,15-16H,6-7,11H2,1H3,(H,20,22)
InChIKeySLBCIRNUXAPHEZ-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.13
Rot. Bonds5

About 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide

1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide (PubChem CID 141491450) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide
PubChem CID141491450
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide
SMILESCC1(CCNC(=O)c2cn(C3COC3Cl)c3ccccc23)OC=CO1
InChIInChI=1S/C18H19ClN2O4/c1-18(24-8-9-25-18)6-7-20-17(22)13-10-21(15-11-23-16(15)19)14-5-3-2-4-12(13)14/h2-5,8-10,15-16H,6-7,11H2,1H3,(H,20,22)
InChIKeySLBCIRNUXAPHEZ-UHFFFAOYSA-N
XLogP3.13
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide?
The IUPAC name of 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide (CID 141491450) is 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide?
The canonical SMILES for 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide is CC1(CCNC(=O)c2cn(C3COC3Cl)c3ccccc23)OC=CO1.
What is the InChIKey of 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide?
The InChIKey is SLBCIRNUXAPHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-18(24-8-9-25-18)6-7-20-17(22)13-10-21(15-11-23-16(15)19)14-5-3-2-4-12(13)14/h2-5,8-10,15-16H,6-7,11H2,1H3,(H,20,22).
What are the key properties of 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide?
1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide has a molecular weight of 362.81 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 141491450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).