tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate

C36H41N3O4 — CID 160565573

IUPACtert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate
SMILESC=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C36H41N3O4/c1-5-9-29-25-39(17-16-38-18-20-42-21-19-38)33-15-13-28(23-31(29)33)34(40)24-30-22-27(26-10-7-6-8-11-26)12-14-32(30)37-35(41)43-36(2,3)4/h5-8,10-15,22-23,25H,1,9,16-21,24H2,2-4H3,(H,37,41)
InChIKeyNVFLEANTAXPAGX-UHFFFAOYSA-N
MW579.74 g/mol
LogP7.14
Rot. Bonds10

About tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate

tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate (PubChem CID 160565573) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate
PubChem CID160565573
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC Nametert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate
SMILESC=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C36H41N3O4/c1-5-9-29-25-39(17-16-38-18-20-42-21-19-38)33-15-13-28(23-31(29)33)34(40)24-30-22-27(26-10-7-6-8-11-26)12-14-32(30)37-35(41)43-36(2,3)4/h5-8,10-15,22-23,25H,1,9,16-21,24H2,2-4H3,(H,37,41)
InChIKeyNVFLEANTAXPAGX-UHFFFAOYSA-N
XLogP7.14
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate
CID 90129724
1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid
CID 118402250
3-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylic acid
CID 90128383
2-(2-amino-5-phenylphenyl)-1-[1-(2-morpholin-4-ylethyl)indazol-5-yl]ethanone
CID 149000250
tert-butyl N-[2-[2-oxo-2-(4-pyridin-4-ylphenyl)ethyl]phenyl]carbamate
CID 159441655
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate
CID 159344285
tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
CID 159012840
tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-N-(2-morpholin-4-ylethyl)carbamate
CID 69339425
tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 158594576
tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate
CID 131731722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate (CID 160565573) is tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate is C=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate?
The InChIKey is NVFLEANTAXPAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-5-9-29-25-39(17-16-38-18-20-42-21-19-38)33-15-13-28(23-31(29)33)34(40)24-30-22-27(26-10-7-6-8-11-26)12-14-32(30)37-35(41)43-36(2,3)4/h5-8,10-15,22-23,25H,1,9,16-21,24H2,2-4H3,(H,37,41).
What are the key properties of tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate has a molecular weight of 579.74 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate is sourced from PubChem (CID 160565573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).