1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate

C27H30N2O4 — CID 46945420

IUPAC1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate
SMILESCCOc1ccc2c(C=O)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C27H30N2O4/c1-3-32-22-13-14-23-24(16-30)26(29(25(23)15-22)21-5-4-6-21)19-9-11-20(12-10-19)28-27(31)33-17(2)18-7-8-18/h9-18,21H,3-8H2,1-2H3,(H,28,31)
InChIKeyKDFZPRXALXZIIO-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.59
Rot. Bonds8

About 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate

1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate (PubChem CID 46945420) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate
PubChem CID46945420
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate
SMILESCCOc1ccc2c(C=O)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C27H30N2O4/c1-3-32-22-13-14-23-24(16-30)26(29(25(23)15-22)21-5-4-6-21)19-9-11-20(12-10-19)28-27(31)33-17(2)18-7-8-18/h9-18,21H,3-8H2,1-2H3,(H,28,31)
InChIKeyKDFZPRXALXZIIO-UHFFFAOYSA-N
XLogP6.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate (CID 46945420) is 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate is CCOc1ccc2c(C=O)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate?
The InChIKey is KDFZPRXALXZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-32-22-13-14-23-24(16-30)26(29(25(23)15-22)21-5-4-6-21)19-9-11-20(12-10-19)28-27(31)33-17(2)18-7-8-18/h9-18,21H,3-8H2,1-2H3,(H,28,31).
What are the key properties of 1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate?
1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 6.59, 8 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-6-ethoxy-3-formylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 46945420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).