2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate

C25H31N3O4 — CID 147731733

IUPAC2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1OC
InChIInChI=1S/C25H31N3O4/c1-5-25(2,3)32-24(30)28-21(14-18-16-26-20-12-8-7-11-19(18)20)23(29)27-15-17-10-6-9-13-22(17)31-4/h6-13,16,21,26H,5,14-15H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyGYOFTNUIIZBECD-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.32
Rot. Bonds9

About 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate

2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 147731733) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID147731733
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1OC
InChIInChI=1S/C25H31N3O4/c1-5-25(2,3)32-24(30)28-21(14-18-16-26-20-12-8-7-11-19(18)20)23(29)27-15-17-10-6-9-13-22(17)31-4/h6-13,16,21,26H,5,14-15H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyGYOFTNUIIZBECD-UHFFFAOYSA-N
XLogP4.32
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
3-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-2-(tritylamino)propanamide;molecular hydrogen
CID 159748333
tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate
CID 76723092
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate (CID 147731733) is 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate is CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1OC.
What is the InChIKey of 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is GYOFTNUIIZBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-25(2,3)32-24(30)28-21(14-18-16-26-20-12-8-7-11-19(18)20)23(29)27-15-17-10-6-9-13-22(17)31-4/h6-13,16,21,26H,5,14-15H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 147731733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).