2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate

C38H52N2O6-2 — CID 58615776

IUPAC2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate
SMILESCCCCOCCOCCn1c(C)c(C2C([O-])C(c3c(C)n(CCOCCOCCCC)c4ccccc34)C2[O-])c2ccccc21
InChIInChI=1S/C38H52N2O6/c1-5-7-19-43-23-25-45-21-17-39-27(3)33(29-13-9-11-15-31(29)39)35-37(41)36(38(35)42)34-28(4)40(32-16-12-10-14-30(32)34)18-22-46-26-24-44-20-8-6-2/h9-16,35-38H,5-8,17-26H2,1-4H3/q-2
InChIKeyTWJCBOWWPGKASX-UHFFFAOYSA-N
MW632.84 g/mol
LogP5.22
Rot. Bonds20

About 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate

2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate (PubChem CID 58615776) has the molecular formula C38H52N2O6-2 and a molecular weight of 632.84 g/mol. Its IUPAC name is 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate
PubChem CID58615776
Molecular FormulaC38H52N2O6-2
Molecular Weight632.84 g/mol
Exact Mass632.38
IUPAC Name2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate
SMILESCCCCOCCOCCn1c(C)c(C2C([O-])C(c3c(C)n(CCOCCOCCCC)c4ccccc34)C2[O-])c2ccccc21
InChIInChI=1S/C38H52N2O6/c1-5-7-19-43-23-25-45-21-17-39-27(3)33(29-13-9-11-15-31(29)39)35-37(41)36(38(35)42)34-28(4)40(32-16-12-10-14-30(32)34)18-22-46-26-24-44-20-8-6-2/h9-16,35-38H,5-8,17-26H2,1-4H3/q-2
InChIKeyTWJCBOWWPGKASX-UHFFFAOYSA-N
XLogP5.22
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(2-{2-[2-(9H-Carbazol-9-YL)ethoxy]ethoxy}ethyl)-9H-carbazole
CID 2141755
1,3-Di(9-carbazolyl)-2-propanol glycidyl ether
CID 4157972
9H-Carbazole, 9-[2-(oxiranylmethoxy)ethyl]-
CID 5084253
Ethyl 2-(1,2,3,4-tetrahydrospiro[carbazole-3,2'-[1,3]dioxolan]-9-yl)acetate
CID 11483877
1,9-Dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrano[3,4-b]indole
CID 3044848
ethyl 2-(6'-fluorospiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-carbazole]-9'-yl)acetate
CID 67405868
1-(5-Fluoro-1,2-dimethylindol-3-yl)-3-morpholin-4-ylpropan-2-ol
CID 156061068
1-(6-Fluoro-1,2-dimethylindol-3-yl)-3-morpholin-4-ylpropan-2-ol
CID 165159934
1-(9-Carbazolyl)-3-(heptyloxy)-2-propanol
CID 602050
1,3-Bis[2-hydroxy-6-(9-carbazolyl)-5-(9-carbazolylmethyl)-4-oxahexyl]-2-phenylindole
CID 16166082
9-{3-Methoxy-2-[(oxiran-2-YL)methoxy]propyl}-9H-carbazole
CID 71350594
(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene
CID 135003476

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate (CID 58615776) is 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate is CCCCOCCOCCn1c(C)c(C2C([O-])C(c3c(C)n(CCOCCOCCCC)c4ccccc34)C2[O-])c2ccccc21.
What is the InChIKey of 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate?
The InChIKey is TWJCBOWWPGKASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O6/c1-5-7-19-43-23-25-45-21-17-39-27(3)33(29-13-9-11-15-31(29)39)35-37(41)36(38(35)42)34-28(4)40(32-16-12-10-14-30(32)34)18-22-46-26-24-44-20-8-6-2/h9-16,35-38H,5-8,17-26H2,1-4H3/q-2.
What are the key properties of 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate?
2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate has a molecular weight of 632.84 g/mol, XLogP of 5.22, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 58615776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).