4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine

C52H60N6O3 — CID 22019289

IUPAC4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine
SMILESc1ccc2c(C(CCCCN3CCOC(COCC4CN(CCCCC(c5c[nH]c6ccccc56)c5c[nH]c6ccccc56)CCO4)C3)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C52H60N6O3/c1-5-19-49-41(15-1)45(29-53-49)39(46-30-54-50-20-6-2-16-42(46)50)13-9-11-23-57-25-27-60-37(33-57)35-59-36-38-34-58(26-28-61-38)24-12-10-14-40(47-31-55-51-21-7-3-17-43(47)51)48-32-56-52-22-8-4-18-44(48)52/h1-8,15-22,29-32,37-40,53-56H,9-14,23-28,33-36H2
InChIKeyQXRHGASJHJZFTR-UHFFFAOYSA-N
MW817.09 g/mol
LogP10.33
Rot. Bonds18

About 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine

4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine (PubChem CID 22019289) has the molecular formula C52H60N6O3 and a molecular weight of 817.09 g/mol. Its IUPAC name is 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine.

Molecular Properties

Compound Name4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine
PubChem CID22019289
Molecular FormulaC52H60N6O3
Molecular Weight817.09 g/mol
Exact Mass816.47
IUPAC Name4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine
SMILESc1ccc2c(C(CCCCN3CCOC(COCC4CN(CCCCC(c5c[nH]c6ccccc56)c5c[nH]c6ccccc56)CCO4)C3)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C52H60N6O3/c1-5-19-49-41(15-1)45(29-53-49)39(46-30-54-50-20-6-2-16-42(46)50)13-9-11-23-57-25-27-60-37(33-57)35-59-36-38-34-58(26-28-61-38)24-12-10-14-40(47-31-55-51-21-7-3-17-43(47)51)48-32-56-52-22-8-4-18-44(48)52/h1-8,15-22,29-32,37-40,53-56H,9-14,23-28,33-36H2
InChIKeyQXRHGASJHJZFTR-UHFFFAOYSA-N
XLogP10.33
TPSA97.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(di(1h-indol-3-yl)methyl)benzene
CID 15637613
2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 46222226
3-[1-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]-1H-indole
CID 122190650
N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine
CID 122398388
3-[[5-[bis(1H-indol-3-yl)methyl]-2-pyridinyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 127035572
3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035573
3-[[6-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035751
N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-2-[2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethoxy]ethanamine
CID 145992818
N-(9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethoxy]ethanamine
CID 168272151
N-(9,9a-dihydro-4aH-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine
CID 168273482
3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326685
Morpholinium, (3-indolylmethylene)-, hexachlorostannate(2-) (2:1)
CID 3056620

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine?
The IUPAC name of 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine (CID 22019289) is 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine.
What is the SMILES notation for 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine?
The canonical SMILES for 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine is c1ccc2c(C(CCCCN3CCOC(COCC4CN(CCCCC(c5c[nH]c6ccccc56)c5c[nH]c6ccccc56)CCO4)C3)c3c[nH]c4ccccc34)c[nH]c2c1.
What is the InChIKey of 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine?
The InChIKey is QXRHGASJHJZFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O3/c1-5-19-49-41(15-1)45(29-53-49)39(46-30-54-50-20-6-2-16-42(46)50)13-9-11-23-57-25-27-60-37(33-57)35-59-36-38-34-58(26-28-61-38)24-12-10-14-40(47-31-55-51-21-7-3-17-43(47)51)48-32-56-52-22-8-4-18-44(48)52/h1-8,15-22,29-32,37-40,53-56H,9-14,23-28,33-36H2.
What are the key properties of 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine?
4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine has a molecular weight of 817.09 g/mol, XLogP of 10.33, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-bis(1H-indol-3-yl)pentyl]-2-[[4-[5,5-bis(1H-indol-3-yl)pentyl]morpholin-2-yl]methoxymethyl]morpholine is sourced from PubChem (CID 22019289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).