N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide

C20H19ClN2O4 — CID 121406300

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIInChI=1S/C20H19ClN2O4/c1-25-8-7-23-11-14(19-15(21)3-2-4-16(19)23)20(24)22-10-13-5-6-17-18(9-13)27-12-26-17/h2-6,9,11H,7-8,10,12H2,1H3,(H,22,24)
InChIKeyLTBGTIMITQYJCC-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.60
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide (PubChem CID 121406300) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide
PubChem CID121406300
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIInChI=1S/C20H19ClN2O4/c1-25-8-7-23-11-14(19-15(21)3-2-4-16(19)23)20(24)22-10-13-5-6-17-18(9-13)27-12-26-17/h2-6,9,11H,7-8,10,12H2,1H3,(H,22,24)
InChIKeyLTBGTIMITQYJCC-UHFFFAOYSA-N
XLogP3.60
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide (CID 121406300) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide is COCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2c(Cl)cccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide?
The InChIKey is LTBGTIMITQYJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-25-8-7-23-11-14(19-15(21)3-2-4-16(19)23)20(24)22-10-13-5-6-17-18(9-13)27-12-26-17/h2-6,9,11H,7-8,10,12H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-(2-methoxyethyl)indole-3-carboxamide is sourced from PubChem (CID 121406300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).