ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate

C31H38N4O4 — CID 3541094

IUPACethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C(C)CC)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C31H38N4O4/c1-5-20(3)27(29(36)32-21-15-17-34(18-16-21)31(38)39-6-2)35-28(23-12-7-8-13-24(23)30(35)37)25-19-33(4)26-14-10-9-11-22(25)26/h7-14,19-21,27-28H,5-6,15-18H2,1-4H3,(H,32,36)
InChIKeyKOPUJMQJWNRQDP-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.88
Rot. Bonds7

About ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate (PubChem CID 3541094) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
PubChem CID3541094
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nameethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C(C)CC)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C31H38N4O4/c1-5-20(3)27(29(36)32-21-15-17-34(18-16-21)31(38)39-6-2)35-28(23-12-7-8-13-24(23)30(35)37)25-19-33(4)26-14-10-9-11-22(25)26/h7-14,19-21,27-28H,5-6,15-18H2,1-4H3,(H,32,36)
InChIKeyKOPUJMQJWNRQDP-UHFFFAOYSA-N
XLogP4.88
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide
CID 3910004
N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
CID 4002697
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 55349281
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490
ethyl 4-[[4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 4289506
3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 5131996
(2R)-N-(4-fluorophenyl)-2-[(1R)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 41168519
4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(3-phenylpropanoyl)pentanehydrazide
CID 4665380
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 3420515
ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300
methyl 4-[[2-(1-methylindol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 86859520
3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one
CID 3455313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate (CID 3541094) is ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(C(C)CC)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?
The InChIKey is KOPUJMQJWNRQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-5-20(3)27(29(36)32-21-15-17-34(18-16-21)31(38)39-6-2)35-28(23-12-7-8-13-24(23)30(35)37)25-19-33(4)26-14-10-9-11-22(25)26/h7-14,19-21,27-28H,5-6,15-18H2,1-4H3,(H,32,36).
What are the key properties of ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3541094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).