1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone

C60H50F2N6O4 — CID 122688796

IUPAC1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C1=CC=CC(C#Cc2ccc3c(CN4CCOCC4)c[nH]c3c2F)(C#Cc2ccc3c(CN4CCOCC4)c[nH]c3c2F)C1(c1ccc2cc[nH]c2c1)c1ccc2cc[nH]c2c1)C(O)c1ccccc1
InChIInChI=1S/C60H50F2N6O4/c61-53-41(10-14-48-44(35-65-55(48)53)37-67-25-29-71-30-26-67)16-21-59(22-17-42-11-15-49-45(36-66-56(49)54(42)62)38-68-27-31-72-32-28-68)20-4-7-50(58(70)57(69)43-5-2-1-3-6-43)60(59,46-12-8-39-18-23-63-51(39)33-46)47-13-9-40-19-24-64-52(40)34-47/h1-15,18-20,23-24,33-36,57,63-66,69H,25-32,37-38H2
InChIKeyIRGMNCQQTRVJKE-UHFFFAOYSA-N
MW957.09 g/mol
LogP9.73
Rot. Bonds9

About 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone

1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 122688796) has the molecular formula C60H50F2N6O4 and a molecular weight of 957.09 g/mol. Its IUPAC name is 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID122688796
Molecular FormulaC60H50F2N6O4
Molecular Weight957.09 g/mol
Exact Mass956.39
IUPAC Name1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C1=CC=CC(C#Cc2ccc3c(CN4CCOCC4)c[nH]c3c2F)(C#Cc2ccc3c(CN4CCOCC4)c[nH]c3c2F)C1(c1ccc2cc[nH]c2c1)c1ccc2cc[nH]c2c1)C(O)c1ccccc1
InChIInChI=1S/C60H50F2N6O4/c61-53-41(10-14-48-44(35-65-55(48)53)37-67-25-29-71-30-26-67)16-21-59(22-17-42-11-15-49-45(36-66-56(49)54(42)62)38-68-27-31-72-32-28-68)20-4-7-50(58(70)57(69)43-5-2-1-3-6-43)60(59,46-12-8-39-18-23-63-51(39)33-46)47-13-9-40-19-24-64-52(40)34-47/h1-15,18-20,23-24,33-36,57,63-66,69H,25-32,37-38H2
InChIKeyIRGMNCQQTRVJKE-UHFFFAOYSA-N
XLogP9.73
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.09
LogP ≤ 59.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone (CID 122688796) is 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone is O=C(C1=CC=CC(C#Cc2ccc3c(CN4CCOCC4)c[nH]c3c2F)(C#Cc2ccc3c(CN4CCOCC4)c[nH]c3c2F)C1(c1ccc2cc[nH]c2c1)c1ccc2cc[nH]c2c1)C(O)c1ccccc1.
What is the InChIKey of 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is IRGMNCQQTRVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F2N6O4/c61-53-41(10-14-48-44(35-65-55(48)53)37-67-25-29-71-30-26-67)16-21-59(22-17-42-11-15-49-45(36-66-56(49)54(42)62)38-68-27-31-72-32-28-68)20-4-7-50(58(70)57(69)43-5-2-1-3-6-43)60(59,46-12-8-39-18-23-63-51(39)33-46)47-13-9-40-19-24-64-52(40)34-47/h1-15,18-20,23-24,33-36,57,63-66,69H,25-32,37-38H2.
What are the key properties of 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 957.09 g/mol, XLogP of 9.73, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis[2-[7-fluoro-3-(morpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]-6,6-bis(1H-indol-6-yl)cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 122688796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).