1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide

C42H50F2N6O4 — CID 10123093

IUPAC1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide
SMILESO=C(c1ccccc1C(=O)N(CCCN1CCOCC1)CCc1c[nH]c2ccc(F)cc12)N(CCCN1CCOCC1)CCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C42H50F2N6O4/c43-33-7-9-39-37(27-33)31(29-45-39)11-17-49(15-3-13-47-19-23-53-24-20-47)41(51)35-5-1-2-6-36(35)42(52)50(16-4-14-48-21-25-54-26-22-48)18-12-32-30-46-40-10-8-34(44)28-38(32)40/h1-2,5-10,27-30,45-46H,3-4,11-26H2
InChIKeyCKBBLYOIBBJFMY-UHFFFAOYSA-N
MW740.90 g/mol
LogP5.74
Rot. Bonds16

About 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide

1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide (PubChem CID 10123093) has the molecular formula C42H50F2N6O4 and a molecular weight of 740.90 g/mol. Its IUPAC name is 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide
PubChem CID10123093
Molecular FormulaC42H50F2N6O4
Molecular Weight740.90 g/mol
Exact Mass740.39
IUPAC Name1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide
SMILESO=C(c1ccccc1C(=O)N(CCCN1CCOCC1)CCc1c[nH]c2ccc(F)cc12)N(CCCN1CCOCC1)CCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C42H50F2N6O4/c43-33-7-9-39-37(27-33)31(29-45-39)11-17-49(15-3-13-47-19-23-53-24-20-47)41(51)35-5-1-2-6-36(35)42(52)50(16-4-14-48-21-25-54-26-22-48)18-12-32-30-46-40-10-8-34(44)28-38(32)40/h1-2,5-10,27-30,45-46H,3-4,11-26H2
InChIKeyCKBBLYOIBBJFMY-UHFFFAOYSA-N
XLogP5.74
TPSA97.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide (CID 10123093) is 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide is O=C(c1ccccc1C(=O)N(CCCN1CCOCC1)CCc1c[nH]c2ccc(F)cc12)N(CCCN1CCOCC1)CCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The InChIKey is CKBBLYOIBBJFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N6O4/c43-33-7-9-39-37(27-33)31(29-45-39)11-17-49(15-3-13-47-19-23-53-24-20-47)41(51)35-5-1-2-6-36(35)42(52)50(16-4-14-48-21-25-54-26-22-48)18-12-32-30-46-40-10-8-34(44)28-38(32)40/h1-2,5-10,27-30,45-46H,3-4,11-26H2.
What are the key properties of 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide has a molecular weight of 740.90 g/mol, XLogP of 5.74, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 10123093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).