7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C64H88N8O8 — CID 139120505

IUPAC7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc2c(CCN3CCOCCOCCN(CCc4c[nH]c5ccccc45)CCOCCOCC3)c[nH]c2c1.c1ccc2c(CCN3CCOCCOCCN(CCc4c[nH]c5ccccc45)CCOCCOCC3)c[nH]c2c1
InChIInChI=1S/2C32H44N4O4/c2*1-3-7-31-29(5-1)27(25-33-31)9-11-35-13-17-37-21-23-39-19-15-36(16-20-40-24-22-38-18-14-35)12-10-28-26-34-32-8-4-2-6-30(28)32/h2*1-8,25-26,33-34H,9-24H2
InChIKeyFHYOAUAZATWYPU-UHFFFAOYSA-N
MW1097.46 g/mol
LogP8.24
Rot. Bonds12

About 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 139120505) has the molecular formula C64H88N8O8 and a molecular weight of 1097.46 g/mol. Its IUPAC name is 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID139120505
Molecular FormulaC64H88N8O8
Molecular Weight1097.46 g/mol
Exact Mass1096.67
IUPAC Name7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc2c(CCN3CCOCCOCCN(CCc4c[nH]c5ccccc45)CCOCCOCC3)c[nH]c2c1.c1ccc2c(CCN3CCOCCOCCN(CCc4c[nH]c5ccccc45)CCOCCOCC3)c[nH]c2c1
InChIInChI=1S/2C32H44N4O4/c2*1-3-7-31-29(5-1)27(25-33-31)9-11-35-13-17-37-21-23-39-19-15-36(16-20-40-24-22-38-18-14-35)12-10-28-26-34-32-8-4-2-6-30(28)32/h2*1-8,25-26,33-34H,9-24H2
InChIKeyFHYOAUAZATWYPU-UHFFFAOYSA-N
XLogP8.24
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.46
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane with MolForge

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Related Compounds

DC_05
CID 16451230
1,1,1-Tris(3-indolyl)methane
CID 254323
Ac-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-Gly-ol
CID 134144563
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-[2-[3,5-bis(1H-indol-3-yl)pyridin-1-ium-1-yl]ethyl]-1H-indole bromide
CID 145968724
(2S)-1-carbazol-9-yl-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
CID 28447278
(2R)-1-carbazol-9-yl-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
CID 28447283
Ac-Trp-Lys-Trp-Trp-Pro-Gly-Ile-Phe-NH2
CID 44571075
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

Frequently Asked Questions

What is the IUPAC name of 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 139120505) is 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is c1ccc2c(CCN3CCOCCOCCN(CCc4c[nH]c5ccccc45)CCOCCOCC3)c[nH]c2c1.c1ccc2c(CCN3CCOCCOCCN(CCc4c[nH]c5ccccc45)CCOCCOCC3)c[nH]c2c1.
What is the InChIKey of 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is FHYOAUAZATWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H44N4O4/c2*1-3-7-31-29(5-1)27(25-33-31)9-11-35-13-17-37-21-23-39-19-15-36(16-20-40-24-22-38-18-14-35)12-10-28-26-34-32-8-4-2-6-30(28)32/h2*1-8,25-26,33-34H,9-24H2.
What are the key properties of 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 1097.46 g/mol, XLogP of 8.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[2-(1H-indol-3-yl)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 139120505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).