[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate

C21H18Cl2N2O3 — CID 94876869

IUPAC[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C21H18Cl2N2O3/c22-16-6-5-14(10-17(16)23)19-2-1-9-25(19)20(26)12-28-21(27)15-4-3-13-7-8-24-18(13)11-15/h3-8,10-11,19,24H,1-2,9,12H2/t19-/m0/s1
InChIKeyLMYIETGJDWHMEV-IBGZPJMESA-N
MW417.29 g/mol
LogP5.00
Rot. Bonds4

About [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate

[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate (PubChem CID 94876869) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate
PubChem CID94876869
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C21H18Cl2N2O3/c22-16-6-5-14(10-17(16)23)19-2-1-9-25(19)20(26)12-28-21(27)15-4-3-13-7-8-24-18(13)11-15/h3-8,10-11,19,24H,1-2,9,12H2/t19-/m0/s1
InChIKeyLMYIETGJDWHMEV-IBGZPJMESA-N
XLogP5.00
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 94361984
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-(ethylamino)propan-1-one
CID 62834949
3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949824
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
3-cyclopentylsulfonyl-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
CID 71889361
1H-indol-6-yl-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95340715

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate?
The IUPAC name of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate (CID 94876869) is [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate.
What is the SMILES notation for [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate?
The canonical SMILES for [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate is O=C(OCC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2cc[nH]c2c1.
What is the InChIKey of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate?
The InChIKey is LMYIETGJDWHMEV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c22-16-6-5-14(10-17(16)23)19-2-1-9-25(19)20(26)12-28-21(27)15-4-3-13-7-8-24-18(13)11-15/h3-8,10-11,19,24H,1-2,9,12H2/t19-/m0/s1.
What are the key properties of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate?
[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate is sourced from PubChem (CID 94876869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).