1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate

C31H37N3O4 — CID 46945833

IUPAC1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(C(=O)N(C)C3CC3)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C31H37N3O4/c1-4-37-25-16-17-26-27(18-25)34(24-6-5-7-24)29(28(26)30(35)33(3)23-14-15-23)21-10-12-22(13-11-21)32-31(36)38-19(2)20-8-9-20/h10-13,16-20,23-24H,4-9,14-15H2,1-3H3,(H,32,36)
InChIKeyZDWYTGBYMZLJPZ-UHFFFAOYSA-N
MW515.65 g/mol
LogP7.01
Rot. Bonds9

About 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate (PubChem CID 46945833) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate
PubChem CID46945833
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(C(=O)N(C)C3CC3)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C31H37N3O4/c1-4-37-25-16-17-26-27(18-25)34(24-6-5-7-24)29(28(26)30(35)33(3)23-14-15-23)21-10-12-22(13-11-21)32-31(36)38-19(2)20-8-9-20/h10-13,16-20,23-24H,4-9,14-15H2,1-3H3,(H,32,36)
InChIKeyZDWYTGBYMZLJPZ-UHFFFAOYSA-N
XLogP7.01
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate (CID 46945833) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate is CCOc1ccc2c(C(=O)N(C)C3CC3)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate?
The InChIKey is ZDWYTGBYMZLJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-4-37-25-16-17-26-27(18-25)34(24-6-5-7-24)29(28(26)30(35)33(3)23-14-15-23)21-10-12-22(13-11-21)32-31(36)38-19(2)20-8-9-20/h10-13,16-20,23-24H,4-9,14-15H2,1-3H3,(H,32,36).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate has a molecular weight of 515.65 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[1-cyclobutyl-3-[cyclopropyl(methyl)carbamoyl]-6-ethoxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 46945833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).