1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen

C48H49N3O7 — CID 159172090

IUPAC1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.O=C(O)c1cc2ccccc2o1.OCCc1cc2ccccc2o1.[H][H].[H][H]
InChIInChI=1S/C29H29N3O2.C10H10O2.C9H6O3.2H2/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;11-6-5-9-7-8-3-1-2-4-10(8)12-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8;;/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);1-4,7,11H,5-6H2;1-5H,(H,10,11);2*1H
InChIKeyKLUXMARFNCIYJW-UHFFFAOYSA-N
MW779.93 g/mol
LogP10.13
Rot. Bonds12

About 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen

1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen (PubChem CID 159172090) has the molecular formula C48H49N3O7 and a molecular weight of 779.93 g/mol. Its IUPAC name is 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen
PubChem CID159172090
Molecular FormulaC48H49N3O7
Molecular Weight779.93 g/mol
Exact Mass779.36
IUPAC Name1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.O=C(O)c1cc2ccccc2o1.OCCc1cc2ccccc2o1.[H][H].[H][H]
InChIInChI=1S/C29H29N3O2.C10H10O2.C9H6O3.2H2/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;11-6-5-9-7-8-3-1-2-4-10(8)12-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8;;/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);1-4,7,11H,5-6H2;1-5H,(H,10,11);2*1H
InChIKeyKLUXMARFNCIYJW-UHFFFAOYSA-N
XLogP10.13
TPSA153.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

CID 159282439
CID 159282439
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 57149915
2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 18409526
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
2-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-3-(1H-indol-3-yl)propanamide
CID 18409629
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(quinolin-3-ylmethyl)propanamide
CID 18409865
(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 54408576
2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide
CID 18409844
3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide
CID 18409557
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 25470256

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen?
The IUPAC name of 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen (CID 159172090) is 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen.
What is the SMILES notation for 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen?
The canonical SMILES for 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.O=C(O)c1cc2ccccc2o1.OCCc1cc2ccccc2o1.[H][H].[H][H].
What is the InChIKey of 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen?
The InChIKey is KLUXMARFNCIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2.C10H10O2.C9H6O3.2H2/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;11-6-5-9-7-8-3-1-2-4-10(8)12-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8;;/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);1-4,7,11H,5-6H2;1-5H,(H,10,11);2*1H.
What are the key properties of 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen?
1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen has a molecular weight of 779.93 g/mol, XLogP of 10.13, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159172090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).