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

C55H46N8O3 — CID 174735255

IUPAC2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one
SMILESCOc1ccccc1NC(c1cccc(-c2cncnc2)c1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1cccc(-c2cncnc2)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C55H46N8O3/c1-65-49-23-9-7-21-47(49)62-53(37-15-11-13-35(25-37)39-27-56-33-57-28-39)51(43-31-60-45-19-5-3-17-41(43)45)55(64)52(44-32-61-46-20-6-4-18-42(44)46)54(63-48-22-8-10-24-50(48)66-2)38-16-12-14-36(26-38)40-29-58-34-59-30-40/h3-34,51-54,60-63H,1-2H3
InChIKeyDTJFQUPLCJHARD-UHFFFAOYSA-N
MW867.03 g/mol
LogP11.72
Rot. Bonds16

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

2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one (PubChem CID 174735255) has the molecular formula C55H46N8O3 and a molecular weight of 867.03 g/mol. Its IUPAC name is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one
PubChem CID174735255
Molecular FormulaC55H46N8O3
Molecular Weight867.03 g/mol
Exact Mass866.37
IUPAC Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one
SMILESCOc1ccccc1NC(c1cccc(-c2cncnc2)c1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1cccc(-c2cncnc2)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C55H46N8O3/c1-65-49-23-9-7-21-47(49)62-53(37-15-11-13-35(25-37)39-27-56-33-57-28-39)51(43-31-60-45-19-5-3-17-41(43)45)55(64)52(44-32-61-46-20-6-4-18-42(44)46)54(63-48-22-8-10-24-50(48)66-2)38-16-12-14-36(26-38)40-29-58-34-59-30-40/h3-34,51-54,60-63H,1-2H3
InChIKeyDTJFQUPLCJHARD-UHFFFAOYSA-N
XLogP11.72
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 511.72
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
1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 174735424
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
[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8514152
1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801474
2-[[2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55351244
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92892882
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
1-(1H-indol-3-yl)-2-[(6-methoxypyrazin-2-yl)amino]-2-phenylethanone
CID 86728916
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 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one (CID 174735255) is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one is COc1ccccc1NC(c1cccc(-c2cncnc2)c1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1cccc(-c2cncnc2)c1)c1c[nH]c2ccccc12.
What is the InChIKey of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one?
The InChIKey is DTJFQUPLCJHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N8O3/c1-65-49-23-9-7-21-47(49)62-53(37-15-11-13-35(25-37)39-27-56-33-57-28-39)51(43-31-60-45-19-5-3-17-41(43)45)55(64)52(44-32-61-46-20-6-4-18-42(44)46)54(63-48-22-8-10-24-50(48)66-2)38-16-12-14-36(26-38)40-29-58-34-59-30-40/h3-34,51-54,60-63H,1-2H3.
What are the key properties of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one?
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one has a molecular weight of 867.03 g/mol, XLogP of 11.72, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-bis(3-pyrimidin-5-ylphenyl)pentan-3-one is sourced from PubChem (CID 174735255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).