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

C30H29N5O3 — CID 59425831

IUPAC[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCc1ccnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)n1
InChIInChI=1S/C30H29N5O3/c1-18-14-15-32-29(33-18)38-24-12-13-25-26(17-31)28(35(27(25)16-24)23-4-3-5-23)21-8-10-22(11-9-21)34-30(36)37-19(2)20-6-7-20/h8-16,19-20,23H,3-7H2,1-2H3,(H,34,36)/t19-/m1/s1
InChIKeyXTQGMZITIOJZFO-LJQANCHMSA-N
MW507.59 g/mol
LogP7.14
Rot. Bonds7

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

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate (PubChem CID 59425831) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
PubChem CID59425831
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCc1ccnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)n1
InChIInChI=1S/C30H29N5O3/c1-18-14-15-32-29(33-18)38-24-12-13-25-26(17-31)28(35(27(25)16-24)23-4-3-5-23)21-8-10-22(11-9-21)34-30(36)37-19(2)20-6-7-20/h8-16,19-20,23H,3-7H2,1-2H3,(H,34,36)/t19-/m1/s1
InChIKeyXTQGMZITIOJZFO-LJQANCHMSA-N
XLogP7.14
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.14
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-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate (CID 59425831) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate is Cc1ccnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)n1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The InChIKey is XTQGMZITIOJZFO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-18-14-15-32-29(33-18)38-24-12-13-25-26(17-31)28(35(27(25)16-24)23-4-3-5-23)21-8-10-22(11-9-21)34-30(36)37-19(2)20-6-7-20/h8-16,19-20,23H,3-7H2,1-2H3,(H,34,36)/t19-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 7.14, 7 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-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).