(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide

C23H22N4O3 — CID 118735783

IUPAC(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCC(=O)N4)cc3)ccc21
InChIInChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyUUCVHXXJITYQAQ-FQEVSTJZSA-N
MW402.45 g/mol
LogP3.57
Rot. Bonds5

About (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 118735783) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID118735783
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCC(=O)N4)cc3)ccc21
InChIInChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyUUCVHXXJITYQAQ-FQEVSTJZSA-N
XLogP3.57
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide (CID 118735783) is (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide is CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCC(=O)N4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UUCVHXXJITYQAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]-N-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118735783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).