2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one

C45H40N6O3 — CID 174735633

IUPAC2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one
SMILESCOc1ccccc1NC(c1ccncc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccncc1)c1c[nH]c2ccccc12
InChIInChI=1S/C45H40N6O3/c1-53-39-17-9-7-15-37(39)50-43(29-19-23-46-24-20-29)41(33-27-48-35-13-5-3-11-31(33)35)45(52)42(34-28-49-36-14-6-4-12-32(34)36)44(30-21-25-47-26-22-30)51-38-16-8-10-18-40(38)54-2/h3-28,41-44,48-51H,1-2H3
InChIKeyYALAYVDDTSCMKO-UHFFFAOYSA-N
MW712.85 g/mol
LogP9.60
Rot. Bonds14

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

2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one (PubChem CID 174735633) has the molecular formula C45H40N6O3 and a molecular weight of 712.85 g/mol. Its IUPAC name is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one.

Molecular Properties

Compound Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one
PubChem CID174735633
Molecular FormulaC45H40N6O3
Molecular Weight712.85 g/mol
Exact Mass712.32
IUPAC Name2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one
SMILESCOc1ccccc1NC(c1ccncc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccncc1)c1c[nH]c2ccccc12
InChIInChI=1S/C45H40N6O3/c1-53-39-17-9-7-15-37(39)50-43(29-19-23-46-24-20-29)41(33-27-48-35-13-5-3-11-31(33)35)45(52)42(34-28-49-36-14-6-4-12-32(34)36)44(30-21-25-47-26-22-30)51-38-16-8-10-18-40(38)54-2/h3-28,41-44,48-51H,1-2H3
InChIKeyYALAYVDDTSCMKO-UHFFFAOYSA-N
XLogP9.60
TPSA116.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one?
The IUPAC name of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one (CID 174735633) is 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one.
What is the SMILES notation for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one?
The canonical SMILES for 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one is COc1ccccc1NC(c1ccncc1)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccncc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one?
The InChIKey is YALAYVDDTSCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N6O3/c1-53-39-17-9-7-15-37(39)50-43(29-19-23-46-24-20-29)41(33-27-48-35-13-5-3-11-31(33)35)45(52)42(34-28-49-36-14-6-4-12-32(34)36)44(30-21-25-47-26-22-30)51-38-16-8-10-18-40(38)54-2/h3-28,41-44,48-51H,1-2H3.
What are the key properties of 2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one?
2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)-1,5-dipyridin-4-ylpentan-3-one has a molecular weight of 712.85 g/mol, XLogP of 9.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-dipyridin-4-ylpentan-3-one is sourced from PubChem (CID 174735633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).