1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate

C30H38N3O4P — CID 143509716

IUPAC1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
SMILESCNc1ccc(-c2c(C#N)c3ccc(OCCOP(C)C)cc3n2C2CCC2)cc1.C[C@@H](OC=O)C1CC1
InChIInChI=1S/C24H28N3O2P.C6H10O2/c1-26-18-9-7-17(8-10-18)24-22(16-25)21-12-11-20(28-13-14-29-30(2)3)15-23(21)27(24)19-5-4-6-19;1-5(8-4-7)6-2-3-6/h7-12,15,19,26H,4-6,13-14H2,1-3H3;4-6H,2-3H2,1H3/t;5-/m.1/s1
InChIKeyPCLTVKSFNYHXTM-QDXATWJZSA-N
MW535.63 g/mol
LogP6.96
Rot. Bonds11

About 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate

1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate (PubChem CID 143509716) has the molecular formula C30H38N3O4P and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate.

Molecular Properties

Compound Name1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
PubChem CID143509716
Molecular FormulaC30H38N3O4P
Molecular Weight535.63 g/mol
Exact Mass535.26
IUPAC Name1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
SMILESCNc1ccc(-c2c(C#N)c3ccc(OCCOP(C)C)cc3n2C2CCC2)cc1.C[C@@H](OC=O)C1CC1
InChIInChI=1S/C24H28N3O2P.C6H10O2/c1-26-18-9-7-17(8-10-18)24-22(16-25)21-12-11-20(28-13-14-29-30(2)3)15-23(21)27(24)19-5-4-6-19;1-5(8-4-7)6-2-3-6/h7-12,15,19,26H,4-6,13-14H2,1-3H3;4-6H,2-3H2,1H3/t;5-/m.1/s1
InChIKeyPCLTVKSFNYHXTM-QDXATWJZSA-N
XLogP6.96
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile
CID 143509280
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049
2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
CID 143511635
1-cyclobutyl-6-(2-methoxyethoxy)-2-phenylindole-3-carbonitrile
CID 91127779
1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea
CID 143509758
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
CID 59425574
cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425395
propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate
CID 143509789
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425311

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
The IUPAC name of 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate (CID 143509716) is 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate.
What is the SMILES notation for 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
The canonical SMILES for 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate is CNc1ccc(-c2c(C#N)c3ccc(OCCOP(C)C)cc3n2C2CCC2)cc1.C[C@@H](OC=O)C1CC1.
What is the InChIKey of 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
The InChIKey is PCLTVKSFNYHXTM-QDXATWJZSA-N. The full InChI is InChI=1S/C24H28N3O2P.C6H10O2/c1-26-18-9-7-17(8-10-18)24-22(16-25)21-12-11-20(28-13-14-29-30(2)3)15-23(21)27(24)19-5-4-6-19;1-5(8-4-7)6-2-3-6/h7-12,15,19,26H,4-6,13-14H2,1-3H3;4-6H,2-3H2,1H3/t;5-/m.1/s1.
What are the key properties of 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate has a molecular weight of 535.63 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate is sourced from PubChem (CID 143509716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).