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

C49H48N6O7 — CID 174735676

IUPAC1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
SMILESCOc1cc(NC(c2ccc(OC)nc2)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2cc(OC)cc(OC)c2)c2ccc(OC)nc2)c2c[nH]c3ccccc23)cc(OC)c1
InChIInChI=1S/C49H48N6O7/c1-57-33-19-31(20-34(23-33)58-2)54-47(29-15-17-43(61-5)52-25-29)45(39-27-50-41-13-9-7-11-37(39)41)49(56)46(40-28-51-42-14-10-8-12-38(40)42)48(30-16-18-44(62-6)53-26-30)55-32-21-35(59-3)24-36(22-32)60-4/h7-28,45-48,50-51,54-55H,1-6H3
InChIKeyCKGRFVBYGNLWID-UHFFFAOYSA-N
MW832.96 g/mol
LogP9.63
Rot. Bonds18

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

1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one (PubChem CID 174735676) has the molecular formula C49H48N6O7 and a molecular weight of 832.96 g/mol. Its IUPAC name is 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
PubChem CID174735676
Molecular FormulaC49H48N6O7
Molecular Weight832.96 g/mol
Exact Mass832.36
IUPAC Name1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one
SMILESCOc1cc(NC(c2ccc(OC)nc2)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2cc(OC)cc(OC)c2)c2ccc(OC)nc2)c2c[nH]c3ccccc23)cc(OC)c1
InChIInChI=1S/C49H48N6O7/c1-57-33-19-31(20-34(23-33)58-2)54-47(29-15-17-43(61-5)52-25-29)45(39-27-50-41-13-9-7-11-37(39)41)49(56)46(40-28-51-42-14-10-8-12-38(40)42)48(30-16-18-44(62-6)53-26-30)55-32-21-35(59-3)24-36(22-32)60-4/h7-28,45-48,50-51,54-55H,1-6H3
InChIKeyCKGRFVBYGNLWID-UHFFFAOYSA-N
XLogP9.63
TPSA153.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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
1,5-bis(furan-2-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 175286342
1-(6-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(6-methoxy-3-pyridinyl)ethanone
CID 86728843
2-(1H-indol-3-yl)-N-(6-methoxy-3-pyridinyl)-2-oxoacetamide
CID 44596787
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560
(2R)-N-(3,5-dimethoxyphenyl)-2-[(6-methoxy-3-pyridinyl)amino]propanamide
CID 25345790
1,5-bis(2-ethylpyrazol-3-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 174735424
(2R)-N-ethyl-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propanamide
CID 8645044
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one?
The IUPAC name of 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) is 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one?
The canonical SMILES for 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one is COc1cc(NC(c2ccc(OC)nc2)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2cc(OC)cc(OC)c2)c2ccc(OC)nc2)c2c[nH]c3ccccc23)cc(OC)c1.
What is the InChIKey of 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one?
The InChIKey is CKGRFVBYGNLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N6O7/c1-57-33-19-31(20-34(23-33)58-2)54-47(29-15-17-43(61-5)52-25-29)45(39-27-50-41-13-9-7-11-37(39)41)49(56)46(40-28-51-42-14-10-8-12-38(40)42)48(30-16-18-44(62-6)53-26-30)55-32-21-35(59-3)24-36(22-32)60-4/h7-28,45-48,50-51,54-55H,1-6H3.
What are the key properties of 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one?
1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one has a molecular weight of 832.96 g/mol, XLogP of 9.63, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,5-dimethoxyanilino)-2,4-bis(1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)pentan-3-one is sourced from PubChem (CID 174735676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).