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

C30H29N5O4 — CID 59425517

IUPAC[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCOc1ccnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)n1
InChIInChI=1S/C30H29N5O4/c1-18(19-6-7-19)38-30(36)33-21-10-8-20(9-11-21)28-25(17-31)24-13-12-23(16-26(24)35(28)22-4-3-5-22)39-29-32-15-14-27(34-29)37-2/h8-16,18-19,22H,3-7H2,1-2H3,(H,33,36)/t18-/m1/s1
InChIKeyZBGPTHYSKRGNMV-GOSISDBHSA-N
MW523.59 g/mol
LogP6.84
Rot. Bonds8

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

[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate (PubChem CID 59425517) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
PubChem CID59425517
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
SMILESCOc1ccnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4)n(C4CCC4)c3c2)n1
InChIInChI=1S/C30H29N5O4/c1-18(19-6-7-19)38-30(36)33-21-10-8-20(9-11-21)28-25(17-31)24-13-12-23(16-26(24)35(28)22-4-3-5-22)39-29-32-15-14-27(34-29)37-2/h8-16,18-19,22H,3-7H2,1-2H3,(H,33,36)/t18-/m1/s1
InChIKeyZBGPTHYSKRGNMV-GOSISDBHSA-N
XLogP6.84
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
US20230295130, Example T-32
CID 169428874
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
US10227342, Example 19
CID 118607833
US10227342, Example 23
CID 118618362

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate (CID 59425517) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate is COc1ccnc(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-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
The InChIKey is ZBGPTHYSKRGNMV-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-18(19-6-7-19)38-30(36)33-21-10-8-20(9-11-21)28-25(17-31)24-13-12-23(16-26(24)35(28)22-4-3-5-22)39-29-32-15-14-27(34-29)37-2/h8-16,18-19,22H,3-7H2,1-2H3,(H,33,36)/t18-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate has a molecular weight of 523.59 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).