1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate

C28H31N5O3 — CID 70826176

IUPAC1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4nccn4C)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C28H31N5O3/c1-17(18-6-7-18)35-28(34)31-20-10-8-19(9-11-20)26-25(29)23-13-12-22(36-27-30-14-15-32(27)2)16-24(23)33(26)21-4-3-5-21/h8-18,21H,3-7,29H2,1-2H3,(H,31,34)
InChIKeyOBCMRFIXGNRNPF-UHFFFAOYSA-N
MW485.59 g/mol
LogP6.49
Rot. Bonds7

About 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate (PubChem CID 70826176) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate
PubChem CID70826176
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4nccn4C)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C28H31N5O3/c1-17(18-6-7-18)35-28(34)31-20-10-8-19(9-11-20)26-25(29)23-13-12-22(36-27-30-14-15-32(27)2)16-24(23)33(26)21-4-3-5-21/h8-18,21H,3-7,29H2,1-2H3,(H,31,34)
InChIKeyOBCMRFIXGNRNPF-UHFFFAOYSA-N
XLogP6.49
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate (CID 70826176) is 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4nccn4C)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate?
The InChIKey is OBCMRFIXGNRNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17(18-6-7-18)35-28(34)31-20-10-8-19(9-11-20)26-25(29)23-13-12-22(36-27-30-14-15-32(27)2)16-24(23)33(26)21-4-3-5-21/h8-18,21H,3-7,29H2,1-2H3,(H,31,34).
What are the key properties of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate has a molecular weight of 485.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70826176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).