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

C27H27ClN4O4 — CID 67427934

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C27H27ClN4O4/c1-31(2)25(34)23-14-19(33)15-32(23)27(20-13-18(28)5-6-22(20)30-26(27)35)21-12-17(4-7-24(21)36-3)16-8-10-29-11-9-16/h4-13,19,23,33H,14-15H2,1-3H3,(H,30,35)/t19-,23+,27?/m1/s1
InChIKeyXKSHHGOGOYBQAY-UATZKKSISA-N
MW506.99 g/mol
LogP3.13
Rot. Bonds5

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

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67427934) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID67427934
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C27H27ClN4O4/c1-31(2)25(34)23-14-19(33)15-32(23)27(20-13-18(28)5-6-22(20)30-26(27)35)21-12-17(4-7-24(21)36-3)16-8-10-29-11-9-16/h4-13,19,23,33H,14-15H2,1-3H3,(H,30,35)/t19-,23+,27?/m1/s1
InChIKeyXKSHHGOGOYBQAY-UATZKKSISA-N
XLogP3.13
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 67427934) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(-c2ccncc2)cc1C1(N2C[C@H](O)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-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is XKSHHGOGOYBQAY-UATZKKSISA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-31(2)25(34)23-14-19(33)15-32(23)27(20-13-18(28)5-6-22(20)30-26(27)35)21-12-17(4-7-24(21)36-3)16-8-10-29-11-9-16/h4-13,19,23,33H,14-15H2,1-3H3,(H,30,35)/t19-,23+,27?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 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-pyridin-4-ylphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67427934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).