ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one

C50H41N7O4 — CID 158482423

IUPACethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)CCc4ccncc4)c3)ccc2[nH]1.O=C(CCc1ccncc1)c1cc(-c2ccc3[nH]c(-c4ccncc4)cc3c2)ccn1
InChIInChI=1S/C26H20N4O.C24H21N3O3/c31-26(4-1-18-5-10-27-11-6-18)25-16-21(9-14-29-25)20-2-3-23-22(15-20)17-24(30-23)19-7-12-28-13-8-19;1-2-30-24(29)22-15-19-13-17(4-5-20(19)27-22)18-9-12-26-21(14-18)23(28)6-3-16-7-10-25-11-8-16/h2-3,5-17,30H,1,4H2;4-5,7-15,27H,2-3,6H2,1H3
InChIKeyHHRHGZJGTAAWFI-UHFFFAOYSA-N
MW803.92 g/mol
LogP10.12
Rot. Bonds13

About ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one

ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one (PubChem CID 158482423) has the molecular formula C50H41N7O4 and a molecular weight of 803.92 g/mol. Its IUPAC name is ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Nameethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
PubChem CID158482423
Molecular FormulaC50H41N7O4
Molecular Weight803.92 g/mol
Exact Mass803.32
IUPAC Nameethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)CCc4ccncc4)c3)ccc2[nH]1.O=C(CCc1ccncc1)c1cc(-c2ccc3[nH]c(-c4ccncc4)cc3c2)ccn1
InChIInChI=1S/C26H20N4O.C24H21N3O3/c31-26(4-1-18-5-10-27-11-6-18)25-16-21(9-14-29-25)20-2-3-23-22(15-20)17-24(30-23)19-7-12-28-13-8-19;1-2-30-24(29)22-15-19-13-17(4-5-20(19)27-22)18-9-12-26-21(14-18)23(28)6-3-16-7-10-25-11-8-16/h2-3,5-17,30H,1,4H2;4-5,7-15,27H,2-3,6H2,1H3
InChIKeyHHRHGZJGTAAWFI-UHFFFAOYSA-N
XLogP10.12
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nbbcc
CID 128618
Methyl 5-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]pyridine-2-carboxylate
CID 44143525
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carboxylic acid methyl ester
CID 44341199
1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
Benzyl 9H-beta-carboline-3-carboxylate
CID 12957539
ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
CID 44231266
ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377565
US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 45376871
ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
CID 56850272
3-Pyridinylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957538

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one?
The IUPAC name of ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one (CID 158482423) is ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one?
The canonical SMILES for ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one is CCOC(=O)c1cc2cc(-c3ccnc(C(=O)CCc4ccncc4)c3)ccc2[nH]1.O=C(CCc1ccncc1)c1cc(-c2ccc3[nH]c(-c4ccncc4)cc3c2)ccn1.
What is the InChIKey of ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one?
The InChIKey is HHRHGZJGTAAWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O.C24H21N3O3/c31-26(4-1-18-5-10-27-11-6-18)25-16-21(9-14-29-25)20-2-3-23-22(15-20)17-24(30-23)19-7-12-28-13-8-19;1-2-30-24(29)22-15-19-13-17(4-5-20(19)27-22)18-9-12-26-21(14-18)23(28)6-3-16-7-10-25-11-8-16/h2-3,5-17,30H,1,4H2;4-5,7-15,27H,2-3,6H2,1H3.
What are the key properties of ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one?
ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one has a molecular weight of 803.92 g/mol, XLogP of 10.12, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-pyridin-4-ylpropanoyl)-4-pyridinyl]-1H-indole-2-carboxylate;3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 158482423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).