3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole

C61H48N4O2 — CID 139225232

IUPAC3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole
SMILESC#CCn1cc(C(c2cc(Cc3ccc(OC)c(C(c4cn(CC#C)c5ccccc45)c4cn(CC#C)c5ccccc45)c3)ccc2OC)c2cn(CC#C)c3ccccc23)c2ccccc21
InChIInChI=1S/C61H48N4O2/c1-7-31-62-38-50(44-19-11-15-23-54(44)62)60(51-39-63(32-8-2)55-24-16-12-20-45(51)55)48-36-42(27-29-58(48)66-5)35-43-28-30-59(67-6)49(37-43)61(52-40-64(33-9-3)56-25-17-13-21-46(52)56)53-41-65(34-10-4)57-26-18-14-22-47(53)57/h1-4,11-30,36-41,60-61H,31-35H2,5-6H3
InChIKeyMWGWOVOTYNPXCH-UHFFFAOYSA-N
MW869.08 g/mol
LogP12.01
Rot. Bonds14

About 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole

3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole (PubChem CID 139225232) has the molecular formula C61H48N4O2 and a molecular weight of 869.08 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole
PubChem CID139225232
Molecular FormulaC61H48N4O2
Molecular Weight869.08 g/mol
Exact Mass868.38
IUPAC Name3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole
SMILESC#CCn1cc(C(c2cc(Cc3ccc(OC)c(C(c4cn(CC#C)c5ccccc45)c4cn(CC#C)c5ccccc45)c3)ccc2OC)c2cn(CC#C)c3ccccc23)c2ccccc21
InChIInChI=1S/C61H48N4O2/c1-7-31-62-38-50(44-19-11-15-23-54(44)62)60(51-39-63(32-8-2)55-24-16-12-20-45(51)55)48-36-42(27-29-58(48)66-5)35-43-28-30-59(67-6)49(37-43)61(52-40-64(33-9-3)56-25-17-13-21-46(52)56)53-41-65(34-10-4)57-26-18-14-22-47(53)57/h1-4,11-30,36-41,60-61H,31-35H2,5-6H3
InChIKeyMWGWOVOTYNPXCH-UHFFFAOYSA-N
XLogP12.01
TPSA38.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.08
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole with MolForge

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Related Compounds

3-carbazol-9-yl-N-[2-[4-[2-[3-carbazol-9-ylpropyl(methyl)amino]ethyl]-2,5-dimethoxyphenyl]ethyl]-N-methylpropan-1-amine
CID 145956232
2-(4-Methoxyphenyl)-3-(6-methoxy-3-pyridinyl)-1-methylindole
CID 25058205
9-Benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
CID 127045957
5-Methoxy-3-[(5-methoxy-1-methyl-indol-3-yl)methyl]-1-methyl-indole
CID 44441479
1-[[1-[(4-Methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
CID 44583472
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole
CID 44583473
3-[(4-Methoxyphenyl)-[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indole
CID 44583475
3-[[2-[2-[bis(1H-indol-3-yl)methyl]phenoxy]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326686
3-[[4-[bis(5-methoxy-1H-indol-3-yl)methyl]phenyl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 57326788
3-[[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 127035273
3-[[6-[bis(5-methoxy-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 127035571
3-[[6-[bis(5-phenylmethoxy-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-phenylmethoxy-1H-indol-3-yl)methyl]-5-phenylmethoxy-1H-indole
CID 127035684

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole?
The IUPAC name of 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole (CID 139225232) is 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole.
What is the SMILES notation for 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole?
The canonical SMILES for 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole is C#CCn1cc(C(c2cc(Cc3ccc(OC)c(C(c4cn(CC#C)c5ccccc45)c4cn(CC#C)c5ccccc45)c3)ccc2OC)c2cn(CC#C)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole?
The InChIKey is MWGWOVOTYNPXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N4O2/c1-7-31-62-38-50(44-19-11-15-23-54(44)62)60(51-39-63(32-8-2)55-24-16-12-20-45(51)55)48-36-42(27-29-58(48)66-5)35-43-28-30-59(67-6)49(37-43)61(52-40-64(33-9-3)56-25-17-13-21-46(52)56)53-41-65(34-10-4)57-26-18-14-22-47(53)57/h1-4,11-30,36-41,60-61H,31-35H2,5-6H3.
What are the key properties of 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole?
3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole has a molecular weight of 869.08 g/mol, XLogP of 12.01, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[bis(1-prop-2-ynylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-prop-2-ynylindol-3-yl)methyl]-1-prop-2-ynylindole is sourced from PubChem (CID 139225232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).