1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide

C25H28N2O3 — CID 140563005

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide
SMILESCc1c(N(C)C(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc2[nH]c(C(C)(C)C)cc12
InChIInChI=1S/C25H28N2O3/c1-15-17-13-22(24(2,3)4)26-18(17)7-8-19(15)27(5)23(28)25(10-11-25)16-6-9-20-21(12-16)30-14-29-20/h6-9,12-13,26H,10-11,14H2,1-5H3
InChIKeyWIIDSEPPJXPFAU-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.20
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 140563005) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide
PubChem CID140563005
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide
SMILESCc1c(N(C)C(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc2[nH]c(C(C)(C)C)cc12
InChIInChI=1S/C25H28N2O3/c1-15-17-13-22(24(2,3)4)26-18(17)7-8-19(15)27(5)23(28)25(10-11-25)16-6-9-20-21(12-16)30-14-29-20/h6-9,12-13,26H,10-11,14H2,1-5H3
InChIKeyWIIDSEPPJXPFAU-UHFFFAOYSA-N
XLogP5.20
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide (CID 140563005) is 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide is Cc1c(N(C)C(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc2[nH]c(C(C)(C)C)cc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is WIIDSEPPJXPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-15-17-13-22(24(2,3)4)26-18(17)7-8-19(15)27(5)23(28)25(10-11-25)16-6-9-20-21(12-16)30-14-29-20/h6-9,12-13,26H,10-11,14H2,1-5H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 140563005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).