tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate

C35H40N4O4 — CID 90129724

IUPACtert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESC=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C35H40N4O4/c1-5-9-28-24-39(17-16-38-18-20-42-21-19-38)32-15-13-27(22-29(28)32)33(40)36-31-23-26(25-10-7-6-8-11-25)12-14-30(31)37-34(41)43-35(2,3)4/h5-8,10-15,22-24H,1,9,16-21H2,2-4H3,(H,36,40)(H,37,41)
InChIKeyPSZDODUQTATGQA-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.97
Rot. Bonds9

About tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate

tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 90129724) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate
PubChem CID90129724
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Nametert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESC=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C35H40N4O4/c1-5-9-28-24-39(17-16-38-18-20-42-21-19-38)32-15-13-27(22-29(28)32)33(40)36-31-23-26(25-10-7-6-8-11-25)12-14-30(31)37-34(41)43-35(2,3)4/h5-8,10-15,22-24H,1,9,16-21H2,2-4H3,(H,36,40)(H,37,41)
InChIKeyPSZDODUQTATGQA-UHFFFAOYSA-N
XLogP6.97
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate
CID 160565573
1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid
CID 118402250
tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 170452237
N-(2-amino-5-phenylphenyl)-1-(2-morpholin-4-ylethyl)indazole-5-carboxamide
CID 90116038
3-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylic acid
CID 90128383
tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121405217
3-(4-ethenylphenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553458
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
1-methyl-3-(morpholin-4-ylmethyl)indole-5-carboxylic acid
CID 117175278
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
N-[4-hydroxy-3-(3-morpholin-4-ylpropanoylamino)phenyl]-4-phenylbenzamide
CID 123997655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 90129724) is tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate is C=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is PSZDODUQTATGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-5-9-28-24-39(17-16-38-18-20-42-21-19-38)32-15-13-27(22-29(28)32)33(40)36-31-23-26(25-10-7-6-8-11-25)12-14-30(31)37-34(41)43-35(2,3)4/h5-8,10-15,22-24H,1,9,16-21H2,2-4H3,(H,36,40)(H,37,41).
What are the key properties of tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 580.73 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 90129724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).