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

C45H46N8O3 — CID 174735424

IUPAC1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCCn1nccc1C(Nc1ccccc1OC)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccnn1CC)c1c[nH]c2ccccc12
InChIInChI=1S/C45H46N8O3/c1-5-52-37(23-25-48-52)43(50-35-19-11-13-21-39(35)55-3)41(31-27-46-33-17-9-7-15-29(31)33)45(54)42(32-28-47-34-18-10-8-16-30(32)34)44(38-24-26-49-53(38)6-2)51-36-20-12-14-22-40(36)56-4/h7-28,41-44,46-47,50-51H,5-6H2,1-4H3
InChIKeyLIOTWZWJUXMPOI-UHFFFAOYSA-N
MW746.92 g/mol
LogP9.24
Rot. Bonds16

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

1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (PubChem CID 174735424) has the molecular formula C45H46N8O3 and a molecular weight of 746.92 g/mol. Its IUPAC name is 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
PubChem CID174735424
Molecular FormulaC45H46N8O3
Molecular Weight746.92 g/mol
Exact Mass746.37
IUPAC Name1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCCn1nccc1C(Nc1ccccc1OC)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccnn1CC)c1c[nH]c2ccccc12
InChIInChI=1S/C45H46N8O3/c1-5-52-37(23-25-48-52)43(50-35-19-11-13-21-39(35)55-3)41(31-27-46-33-17-9-7-15-29(31)33)45(54)42(32-28-47-34-18-10-8-16-30(32)34)44(38-24-26-49-53(38)6-2)51-36-20-12-14-22-40(36)56-4/h7-28,41-44,46-47,50-51H,5-6H2,1-4H3
InChIKeyLIOTWZWJUXMPOI-UHFFFAOYSA-N
XLogP9.24
TPSA126.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1,5-bis(furan-2-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 175286342
1,5-bis(6-ethoxy-3-pyridinyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 174735295
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one
CID 174735255
[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8514152
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
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
CID 138995409
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229
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
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
3-[(2-methoxyanilino)methyl]-1H-quinolin-4-one
CID 137470450

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The IUPAC name of 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (CID 174735424) is 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.
What is the SMILES notation for 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The canonical SMILES for 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is CCn1nccc1C(Nc1ccccc1OC)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccnn1CC)c1c[nH]c2ccccc12.
What is the InChIKey of 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The InChIKey is LIOTWZWJUXMPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O3/c1-5-52-37(23-25-48-52)43(50-35-19-11-13-21-39(35)55-3)41(31-27-46-33-17-9-7-15-29(31)33)45(54)42(32-28-47-34-18-10-8-16-30(32)34)44(38-24-26-49-53(38)6-2)51-36-20-12-14-22-40(36)56-4/h7-28,41-44,46-47,50-51H,5-6H2,1-4H3.
What are the key properties of 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one has a molecular weight of 746.92 g/mol, XLogP of 9.24, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is sourced from PubChem (CID 174735424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).