1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one

C49H48N6O5 — CID 174735295

IUPAC1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCCOc1ccc(C(Nc2ccccc2OC)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccccc2OC)c2ccc(OCC)nc2)c2c[nH]c3ccccc23)cn1
InChIInChI=1S/C49H48N6O5/c1-5-59-43-25-23-31(27-52-43)47(54-39-19-11-13-21-41(39)57-3)45(35-29-50-37-17-9-7-15-33(35)37)49(56)46(36-30-51-38-18-10-8-16-34(36)38)48(32-24-26-44(53-28-32)60-6-2)55-40-20-12-14-22-42(40)58-4/h7-30,45-48,50-51,54-55H,5-6H2,1-4H3
InChIKeyKJZPNECDPLCDQU-UHFFFAOYSA-N
MW800.96 g/mol
LogP10.40
Rot. Bonds18

About 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one

1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (PubChem CID 174735295) has the molecular formula C49H48N6O5 and a molecular weight of 800.96 g/mol. Its IUPAC name is 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
PubChem CID174735295
Molecular FormulaC49H48N6O5
Molecular Weight800.96 g/mol
Exact Mass800.37
IUPAC Name1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCCOc1ccc(C(Nc2ccccc2OC)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccccc2OC)c2ccc(OCC)nc2)c2c[nH]c3ccccc23)cn1
InChIInChI=1S/C49H48N6O5/c1-5-59-43-25-23-31(27-52-43)47(54-39-19-11-13-21-41(39)57-3)45(35-29-50-37-17-9-7-15-33(35)37)49(56)46(36-30-51-38-18-10-8-16-34(36)38)48(32-24-26-44(53-28-32)60-6-2)55-40-20-12-14-22-42(40)58-4/h7-30,45-48,50-51,54-55H,5-6H2,1-4H3
InChIKeyKJZPNECDPLCDQU-UHFFFAOYSA-N
XLogP10.40
TPSA135.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
CID 174735676
1,5-bis(furan-2-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 175286342
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one
CID 174735255
1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 174735424
[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8514152
ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate
CID 102312560
N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 35123864
4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 46521063
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
N-ethyl-N-[(R)-1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 35344358
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418
1-(2,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92875953

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The IUPAC name of 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (CID 174735295) is 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.
What is the SMILES notation for 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The canonical SMILES for 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is CCOc1ccc(C(Nc2ccccc2OC)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccccc2OC)c2ccc(OCC)nc2)c2c[nH]c3ccccc23)cn1.
What is the InChIKey of 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The InChIKey is KJZPNECDPLCDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N6O5/c1-5-59-43-25-23-31(27-52-43)47(54-39-19-11-13-21-41(39)57-3)45(35-29-50-37-17-9-7-15-33(35)37)49(56)46(36-30-51-38-18-10-8-16-34(36)38)48(32-24-26-44(53-28-32)60-6-2)55-40-20-12-14-22-42(40)58-4/h7-30,45-48,50-51,54-55H,5-6H2,1-4H3.
What are the key properties of 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one has a molecular weight of 800.96 g/mol, XLogP of 10.40, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is sourced from PubChem (CID 174735295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).