3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole

C53H40N4O2 — CID 139225227

IUPAC3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESC#CCOc1ccc(Cc2ccc(OCC#C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C53H40N4O2/c1-3-25-58-50-23-21-34(28-40(50)52(42-30-54-46-17-9-5-13-36(42)46)43-31-55-47-18-10-6-14-37(43)47)27-35-22-24-51(59-26-4-2)41(29-35)53(44-32-56-48-19-11-7-15-38(44)48)45-33-57-49-20-12-8-16-39(45)49/h1-2,5-24,28-33,52-57H,25-27H2
InChIKeyKPKAKXYPTDGWAZ-UHFFFAOYSA-N
MW764.93 g/mol
LogP11.59
Rot. Bonds12

About 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole

3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 139225227) has the molecular formula C53H40N4O2 and a molecular weight of 764.93 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID139225227
Molecular FormulaC53H40N4O2
Molecular Weight764.93 g/mol
Exact Mass764.32
IUPAC Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESC#CCOc1ccc(Cc2ccc(OCC#C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C53H40N4O2/c1-3-25-58-50-23-21-34(28-40(50)52(42-30-54-46-17-9-5-13-36(42)46)43-31-55-47-18-10-6-14-37(43)47)27-35-22-24-51(59-26-4-2)41(29-35)53(44-32-56-48-19-11-7-15-38(44)48)45-33-57-49-20-12-8-16-39(45)49/h1-2,5-24,28-33,52-57H,25-27H2
InChIKeyKPKAKXYPTDGWAZ-UHFFFAOYSA-N
XLogP11.59
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 511.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-4-indolyl 3-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl ether
CID 10222461
2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethoxy}-1H-indol-3-yl)-ethylamine
CID 10809674
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 11797999
(3S,4R)-N-(1H-indol-5-ylmethyl)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-amine
CID 23647862
3-[(4-ethoxyphenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 7118195
(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile
CID 70690688
DIM-C-pPhOCH3
CID 11371604
2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol
CID 54767837
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-(phenylmethoxy)-1-((5-(phenylmethoxy)-1H-indol-3-yl)methyl)-, monohydrochloride
CID 3045968

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (CID 139225227) is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is C#CCOc1ccc(Cc2ccc(OCC#C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is KPKAKXYPTDGWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4O2/c1-3-25-58-50-23-21-34(28-40(50)52(42-30-54-46-17-9-5-13-36(42)46)43-31-55-47-18-10-6-14-37(43)47)27-35-22-24-51(59-26-4-2)41(29-35)53(44-32-56-48-19-11-7-15-38(44)48)45-33-57-49-20-12-8-16-39(45)49/h1-2,5-24,28-33,52-57H,25-27H2.
What are the key properties of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 764.93 g/mol, XLogP of 11.59, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 139225227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).