propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate

C27H34N4O3 — CID 70859314

IUPACpropan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc2c(c1)c(N)c(-c1ccc(NC(=O)OC(C)C)cc1)n2C1CCC1
InChIInChI=1S/C27H34N4O3/c1-5-30(6-2)26(32)19-12-15-23-22(16-19)24(28)25(31(23)21-8-7-9-21)18-10-13-20(14-11-18)29-27(33)34-17(3)4/h10-17,21H,5-9,28H2,1-4H3,(H,29,33)
InChIKeyAFOAMCDOSAQODF-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.05
Rot. Bonds7

About propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate (PubChem CID 70859314) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate
PubChem CID70859314
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Namepropan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc2c(c1)c(N)c(-c1ccc(NC(=O)OC(C)C)cc1)n2C1CCC1
InChIInChI=1S/C27H34N4O3/c1-5-30(6-2)26(32)19-12-15-23-22(16-19)24(28)25(31(23)21-8-7-9-21)18-10-13-20(14-11-18)29-27(33)34-17(3)4/h10-17,21H,5-9,28H2,1-4H3,(H,29,33)
InChIKeyAFOAMCDOSAQODF-UHFFFAOYSA-N
XLogP6.05
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate (CID 70859314) is propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate is CCN(CC)C(=O)c1ccc2c(c1)c(N)c(-c1ccc(NC(=O)OC(C)C)cc1)n2C1CCC1.
What is the InChIKey of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate?
The InChIKey is AFOAMCDOSAQODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-30(6-2)26(32)19-12-15-23-22(16-19)24(28)25(31(23)21-8-7-9-21)18-10-13-20(14-11-18)29-27(33)34-17(3)4/h10-17,21H,5-9,28H2,1-4H3,(H,29,33).
What are the key properties of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70859314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).