[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate

C31H31N5O3 — CID 59425370

IUPAC[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCCc1cnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)nc1
InChIInChI=1S/C31H31N5O3/c1-3-20-17-33-30(34-18-20)39-25-13-14-26-27(16-32)29(36(28(26)15-25)24-5-4-6-24)22-9-11-23(12-10-22)35-31(37)38-19(2)21-7-8-21/h9-15,17-19,21,24H,3-8H2,1-2H3,(H,35,37)/t19-/m1/s1
InChIKeyAGZZLIPJMIQYIX-LJQANCHMSA-N
MW521.62 g/mol
LogP7.40
Rot. Bonds8

About [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate (PubChem CID 59425370) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
PubChem CID59425370
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCCc1cnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)nc1
InChIInChI=1S/C31H31N5O3/c1-3-20-17-33-30(34-18-20)39-25-13-14-26-27(16-32)29(36(28(26)15-25)24-5-4-6-24)22-9-11-23(12-10-22)35-31(37)38-19(2)21-7-8-21/h9-15,17-19,21,24H,3-8H2,1-2H3,(H,35,37)/t19-/m1/s1
InChIKeyAGZZLIPJMIQYIX-LJQANCHMSA-N
XLogP7.40
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(((1S,3S)-3-(7-methoxy-4-methylquinolin-2-ylamino)cyclopentylamino)methyl)-1-methyl-1H-indole-5-carbonitrile
CID 44442156
[2-(6-methoxy-1H-indol-3-yl)-ethyl]-[2-methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-amine
CID 53317887
4-(6-Methoxy-1H-indol-3-YL)pyrimidin-2-amine
CID 73425095
3-(((1S,3S)-3-(7-methoxy-4-methylquinolin-2-ylamino)cyclopentylamino)methyl)-1-methyl-1H-indole-7-carbonitrile
CID 44442153
4-(1-(2-methoxyethyl)-1H-indol-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 44445992
(4,6-dimethylpyrimidin-2-ylamino)(2-(6-methoxy-1H-indol-3-yl)ethylamino)methaniminium
CID 46887114
US8962609, Dmx-5
CID 56645829
US20230295130, Example T-32
CID 169428874
4-(1-Methyl-1H-indol-3-yl)-5-(3-methoxyphenyl)pyrimidin-2-amine
CID 45271731
5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-isopropyl-pyrimidine-2-sulfonamide
CID 71681900
US10227342, Example 21
CID 118607769
US10227342, Example 20
CID 118607824

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate (CID 59425370) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate is CCc1cnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)nc1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The InChIKey is AGZZLIPJMIQYIX-LJQANCHMSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-3-20-17-33-30(34-18-20)39-25-13-14-26-27(16-32)29(36(28(26)15-25)24-5-4-6-24)22-9-11-23(12-10-22)35-31(37)38-19(2)21-7-8-21/h9-15,17-19,21,24H,3-8H2,1-2H3,(H,35,37)/t19-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).