methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate

C35H40N2O9 — CID 18731801

IUPACmethyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C35H40N2O9/c1-21-27-19-24(38)9-14-28(27)37(20-22-5-10-25(11-6-22)44-18-17-36-15-3-4-16-36)29(21)23-7-12-26(13-8-23)45-35-32(41)30(39)31(40)33(46-35)34(42)43-2/h5-14,19,30-33,35,38-41H,3-4,15-18,20H2,1-2H3
InChIKeyKGSPKKSMRKYBTI-UHFFFAOYSA-N
MW632.71 g/mol
LogP3.20
Rot. Bonds10

About methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate

methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate (PubChem CID 18731801) has the molecular formula C35H40N2O9 and a molecular weight of 632.71 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
PubChem CID18731801
Molecular FormulaC35H40N2O9
Molecular Weight632.71 g/mol
Exact Mass632.27
IUPAC Namemethyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C35H40N2O9/c1-21-27-19-24(38)9-14-28(27)37(20-22-5-10-25(11-6-22)44-18-17-36-15-3-4-16-36)29(21)23-7-12-26(13-8-23)45-35-32(41)30(39)31(40)33(46-35)34(42)43-2/h5-14,19,30-33,35,38-41H,3-4,15-18,20H2,1-2H3
InChIKeyKGSPKKSMRKYBTI-UHFFFAOYSA-N
XLogP3.20
TPSA143.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 18731798
3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
CID 18731784
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856
methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
CID 86586010
2-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
CID 10301731
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
CID 153406433
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
2-(2,4-dimethoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
CID 10207216
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate (CID 18731801) is methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O.
What is the InChIKey of methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?
The InChIKey is KGSPKKSMRKYBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-21-27-19-24(38)9-14-28(27)37(20-22-5-10-25(11-6-22)44-18-17-36-15-3-4-16-36)29(21)23-7-12-26(13-8-23)45-35-32(41)30(39)31(40)33(46-35)34(42)43-2/h5-14,19,30-33,35,38-41H,3-4,15-18,20H2,1-2H3.
What are the key properties of methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?
methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 18731801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).