2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide

C56H55N7O4 — CID 159693433

IUPAC2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C29H29N3O2.C27H26N4O2/c1-20(21-9-3-2-4-10-21)32-29(33)27(18-23-19-31-26-13-7-6-12-25(23)26)30-16-15-24-17-22-11-5-8-14-28(22)34-24;1-18(19-9-3-2-4-10-19)30-27(32)24(15-20-16-28-22-12-6-5-11-21(20)22)29-17-26-31-23-13-7-8-14-25(23)33-26/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);2-14,16,18,24,28-29H,15,17H2,1H3,(H,30,32)
InChIKeyMWRWUBQBAMYCRV-UHFFFAOYSA-N
MW890.10 g/mol
LogP10.42
Rot. Bonds17

About 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide

2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide (PubChem CID 159693433) has the molecular formula C56H55N7O4 and a molecular weight of 890.10 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
PubChem CID159693433
Molecular FormulaC56H55N7O4
Molecular Weight890.10 g/mol
Exact Mass889.43
IUPAC Name2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C29H29N3O2.C27H26N4O2/c1-20(21-9-3-2-4-10-21)32-29(33)27(18-23-19-31-26-13-7-6-12-25(23)26)30-16-15-24-17-22-11-5-8-14-28(22)34-24;1-18(19-9-3-2-4-10-19)30-27(32)24(15-20-16-28-22-12-6-5-11-21(20)22)29-17-26-31-23-13-7-8-14-25(23)33-26/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);2-14,16,18,24,28-29H,15,17H2,1H3,(H,30,32)
InChIKeyMWRWUBQBAMYCRV-UHFFFAOYSA-N
XLogP10.42
TPSA153.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.10
LogP ≤ 510.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide with MolForge

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Related Compounds

1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507819
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-5-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380488
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-6-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380537
N-[3-(1,3-benzoxazol-2-yl)-5-(1H-indol-4-yl)phenyl]acetamide
CID 15603614
2-(benzo[d]oxazol-2-yl)-1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)ethanone
CID 71542931
Hydroxylethylamine scaffold 113
CID 6539346
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-o-tolyl-amino]-2-(5-methyl-furan-2-yl)-acetamide
CID 3190941
2-[Benzyl-(2-1H-indol-3-yl-acetyl)-amino]-N-cyclohexyl-2-(5-methyl-furan-2-yl)-acetamide
CID 3190948
N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-(4-methoxy-benzyl)-amino]-2-(5-methyl-furan-2-yl)-acetamide
CID 3190949
N-{3-(1H-Indol-3-yl)-2-[2-(4-phenyl-piperazin-1-yl)-acetylamino]-propyl}-N-(2-methoxy-benzyl)-benzamide
CID 10722491
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)vinyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 23729907
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide
CID 44532350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide (CID 159693433) is 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide?
The InChIKey is MWRWUBQBAMYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2.C27H26N4O2/c1-20(21-9-3-2-4-10-21)32-29(33)27(18-23-19-31-26-13-7-6-12-25(23)26)30-16-15-24-17-22-11-5-8-14-28(22)34-24;1-18(19-9-3-2-4-10-19)30-27(32)24(15-20-16-28-22-12-6-5-11-21(20)22)29-17-26-31-23-13-7-8-14-25(23)33-26/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);2-14,16,18,24,28-29H,15,17H2,1H3,(H,30,32).
What are the key properties of 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide?
2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide has a molecular weight of 890.10 g/mol, XLogP of 10.42, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;2-(1,3-benzoxazol-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 159693433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).