(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide

C25H27ClN4O4 — CID 67428856

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1C1(N2C[C@H](OCC#N)C[C@H]2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN4O4/c1-15-5-8-22(33-4)19(11-15)25(18-12-16(26)6-7-20(18)28-24(25)32)30-14-17(34-10-9-27)13-21(30)23(31)29(2)3/h5-8,11-12,17,21H,10,13-14H2,1-4H3,(H,28,32)/t17-,21+,25?/m1/s1
InChIKeyPBGNPIJUWFEMQO-AOVMDMDCSA-N
MW482.97 g/mol
LogP2.92
Rot. Bonds6

About (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67428856) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID67428856
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1C1(N2C[C@H](OCC#N)C[C@H]2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN4O4/c1-15-5-8-22(33-4)19(11-15)25(18-12-16(26)6-7-20(18)28-24(25)32)30-14-17(34-10-9-27)13-21(30)23(31)29(2)3/h5-8,11-12,17,21H,10,13-14H2,1-4H3,(H,28,32)/t17-,21+,25?/m1/s1
InChIKeyPBGNPIJUWFEMQO-AOVMDMDCSA-N
XLogP2.92
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide (CID 67428856) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(C)cc1C1(N2C[C@H](OCC#N)C[C@H]2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PBGNPIJUWFEMQO-AOVMDMDCSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-15-5-8-22(33-4)19(11-15)25(18-12-16(26)6-7-20(18)28-24(25)32)30-14-17(34-10-9-27)13-21(30)23(31)29(2)3/h5-8,11-12,17,21H,10,13-14H2,1-4H3,(H,28,32)/t17-,21+,25?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-1H-indol-3-yl]-4-(cyanomethoxy)-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67428856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).