acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide

C24H29N3O6 — CID 171707291

IUPACacetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
SMILESCC(=O)O.Cc1cc(CCc2c[nH]c3ccccc23)oc(=O)c1C(=O)N[C@H]1CN[C@H](CO)C1
InChIInChI=1S/C22H25N3O4.C2H4O2/c1-13-8-17(7-6-14-10-24-19-5-3-2-4-18(14)19)29-22(28)20(13)21(27)25-15-9-16(12-26)23-11-15;1-2(3)4/h2-5,8,10,15-16,23-24,26H,6-7,9,11-12H2,1H3,(H,25,27);1H3,(H,3,4)/t15-,16+;/m1./s1
InChIKeyZXUOGUHVZGTZDA-RCPFAERMSA-N
MW455.51 g/mol
LogP1.76
Rot. Bonds6

About acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide

acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide (PubChem CID 171707291) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
PubChem CID171707291
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Nameacetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
SMILESCC(=O)O.Cc1cc(CCc2c[nH]c3ccccc23)oc(=O)c1C(=O)N[C@H]1CN[C@H](CO)C1
InChIInChI=1S/C22H25N3O4.C2H4O2/c1-13-8-17(7-6-14-10-24-19-5-3-2-4-18(14)19)29-22(28)20(13)21(27)25-15-9-16(12-26)23-11-15;1-2(3)4/h2-5,8,10,15-16,23-24,26H,6-7,9,11-12H2,1H3,(H,25,27);1H3,(H,3,4)/t15-,16+;/m1./s1
InChIKeyZXUOGUHVZGTZDA-RCPFAERMSA-N
XLogP1.76
TPSA144.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-3-yl)methyl]pyran-3-carboxamide
CID 170509914
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170507097
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170510364
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170508113
N-[3-(dimethylamino)butyl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170505084
4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one
CID 169416633
3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
CID 169417439
3-(3-aminopiperidine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
CID 170509756
N-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170506099
6-[2-(1H-indol-3-yl)ethyl]-N,4-dimethyl-N-(1,2,4-oxadiazol-3-ylmethyl)-2-oxopyran-3-carboxamide
CID 170503697
methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 170504233
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide?
The IUPAC name of acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide (CID 171707291) is acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide.
What is the SMILES notation for acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide?
The canonical SMILES for acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide is CC(=O)O.Cc1cc(CCc2c[nH]c3ccccc23)oc(=O)c1C(=O)N[C@H]1CN[C@H](CO)C1.
What is the InChIKey of acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide?
The InChIKey is ZXUOGUHVZGTZDA-RCPFAERMSA-N. The full InChI is InChI=1S/C22H25N3O4.C2H4O2/c1-13-8-17(7-6-14-10-24-19-5-3-2-4-18(14)19)29-22(28)20(13)21(27)25-15-9-16(12-26)23-11-15;1-2(3)4/h2-5,8,10,15-16,23-24,26H,6-7,9,11-12H2,1H3,(H,25,27);1H3,(H,3,4)/t15-,16+;/m1./s1.
What are the key properties of acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide?
acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide is sourced from PubChem (CID 171707291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).