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

C29H27N5O3 — CID 16654990

IUPAC[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C29H27N5O3/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35)/t18-/m1/s1
InChIKeyLZNIOXSDLNFILJ-GOSISDBHSA-N
MW493.57 g/mol
LogP6.83
Rot. Bonds7

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

[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 16654990) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID16654990
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C29H27N5O3/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35)/t18-/m1/s1
InChIKeyLZNIOXSDLNFILJ-GOSISDBHSA-N
XLogP6.83
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate with MolForge

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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-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 16654990) is [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is LZNIOXSDLNFILJ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35)/t18-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 6.83, 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-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 16654990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).