ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate

C27H32N2O4 — CID 66987125

IUPACethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate
SMILESCCOC(=O)CCCCCC(c1c[nH]c2c(OC)cccc12)c1c[nH]c2c(OC)cccc12
InChIInChI=1S/C27H32N2O4/c1-4-33-25(30)15-7-5-6-10-18(21-16-28-26-19(21)11-8-13-23(26)31-2)22-17-29-27-20(22)12-9-14-24(27)32-3/h8-9,11-14,16-18,28-29H,4-7,10,15H2,1-3H3
InChIKeyCENDVDKOQNMNPT-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.31
Rot. Bonds11

About ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate

ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate (PubChem CID 66987125) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate
PubChem CID66987125
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nameethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate
SMILESCCOC(=O)CCCCCC(c1c[nH]c2c(OC)cccc12)c1c[nH]c2c(OC)cccc12
InChIInChI=1S/C27H32N2O4/c1-4-33-25(30)15-7-5-6-10-18(21-16-28-26-19(21)11-8-13-23(26)31-2)22-17-29-27-20(22)12-9-14-24(27)32-3/h8-9,11-14,16-18,28-29H,4-7,10,15H2,1-3H3
InChIKeyCENDVDKOQNMNPT-UHFFFAOYSA-N
XLogP6.31
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-methoxy-1H-indol-3-yl)butanoate
CID 102584302
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
ethyl 10-(2-hydroxy-3-methoxyphenyl)-9-methyldecanoate
CID 166812215
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
7-methoxy-3-propan-2-yl-1H-indole;7-methyl-3-propan-2-yl-1H-indole
CID 144940831
diethyl 4-(7-methoxy-1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3329234
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
CID 161019500
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
ethyl N-[3-[[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 46445794
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate?
The IUPAC name of ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate (CID 66987125) is ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate.
What is the SMILES notation for ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate?
The canonical SMILES for ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate is CCOC(=O)CCCCCC(c1c[nH]c2c(OC)cccc12)c1c[nH]c2c(OC)cccc12.
What is the InChIKey of ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate?
The InChIKey is CENDVDKOQNMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-33-25(30)15-7-5-6-10-18(21-16-28-26-19(21)11-8-13-23(26)31-2)22-17-29-27-20(22)12-9-14-24(27)32-3/h8-9,11-14,16-18,28-29H,4-7,10,15H2,1-3H3.
What are the key properties of ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate?
ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate has a molecular weight of 448.56 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate is sourced from PubChem (CID 66987125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).