2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione

C31H45N5O3 — CID 163906481

IUPAC2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(N2CCN(C)C2=O)c2cc(C)ccc21)C1CCCCC1
InChIInChI=1S/C31H45N5O3/c1-21-12-13-27-26(17-21)28(36-16-15-33(4)31(36)39)20-34(27)19-24-11-8-14-35(24)30(38)25(18-29(37)22(2)32-3)23-9-6-5-7-10-23/h12-13,17,20,22-25,32H,5-11,14-16,18-19H2,1-4H3
InChIKeyMWEKGTXFRCHPBG-UHFFFAOYSA-N
MW535.73 g/mol
LogP4.58
Rot. Bonds9

About 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione

2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 163906481) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID163906481
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(N2CCN(C)C2=O)c2cc(C)ccc21)C1CCCCC1
InChIInChI=1S/C31H45N5O3/c1-21-12-13-27-26(17-21)28(36-16-15-33(4)31(36)39)20-34(27)19-24-11-8-14-35(24)30(38)25(18-29(37)22(2)32-3)23-9-6-5-7-10-23/h12-13,17,20,22-25,32H,5-11,14-16,18-19H2,1-4H3
InChIKeyMWEKGTXFRCHPBG-UHFFFAOYSA-N
XLogP4.58
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
The IUPAC name of 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione (CID 163906481) is 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione.
What is the SMILES notation for 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
The canonical SMILES for 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione is CNC(C)C(=O)CC(C(=O)N1CCCC1Cn1cc(N2CCN(C)C2=O)c2cc(C)ccc21)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
The InChIKey is MWEKGTXFRCHPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-21-12-13-27-26(17-21)28(36-16-15-33(4)31(36)39)20-34(27)19-24-11-8-14-35(24)30(38)25(18-29(37)22(2)32-3)23-9-6-5-7-10-23/h12-13,17,20,22-25,32H,5-11,14-16,18-19H2,1-4H3.
What are the key properties of 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione has a molecular weight of 535.73 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(methylamino)-1-[2-[[5-methyl-3-(3-methyl-2-oxoimidazolidin-1-yl)indol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 163906481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).