4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid

C41H38N4O6 — CID 54540312

IUPAC4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid
SMILESCOc1ccc2c(c1)N=CC2(C(CCC(=O)O)c1c[nH]c2cc(OC)ccc12)C(c1c[nH]c2cc(OC)ccc12)c1c[nH]c2cc(OC)ccc12
InChIInChI=1S/C41H38N4O6/c1-48-23-5-9-27-30(19-42-35(27)15-23)33(13-14-39(46)47)41(22-45-38-18-26(51-4)8-12-34(38)41)40(31-20-43-36-16-24(49-2)6-10-28(31)36)32-21-44-37-17-25(50-3)7-11-29(32)37/h5-12,15-22,33,40,42-44H,13-14H2,1-4H3,(H,46,47)
InChIKeyZCSDYVPTNRDFJC-UHFFFAOYSA-N
MW682.78 g/mol
LogP8.60
Rot. Bonds12

About 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid

4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid (PubChem CID 54540312) has the molecular formula C41H38N4O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid
PubChem CID54540312
Molecular FormulaC41H38N4O6
Molecular Weight682.78 g/mol
Exact Mass682.28
IUPAC Name4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid
SMILESCOc1ccc2c(c1)N=CC2(C(CCC(=O)O)c1c[nH]c2cc(OC)ccc12)C(c1c[nH]c2cc(OC)ccc12)c1c[nH]c2cc(OC)ccc12
InChIInChI=1S/C41H38N4O6/c1-48-23-5-9-27-30(19-42-35(27)15-23)33(13-14-39(46)47)41(22-45-38-18-26(51-4)8-12-34(38)41)40(31-20-43-36-16-24(49-2)6-10-28(31)36)32-21-44-37-17-25(50-3)7-11-29(32)37/h5-12,15-22,33,40,42-44H,13-14H2,1-4H3,(H,46,47)
InChIKeyZCSDYVPTNRDFJC-UHFFFAOYSA-N
XLogP8.60
TPSA133.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid (CID 54540312) is 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid is COc1ccc2c(c1)N=CC2(C(CCC(=O)O)c1c[nH]c2cc(OC)ccc12)C(c1c[nH]c2cc(OC)ccc12)c1c[nH]c2cc(OC)ccc12.
What is the InChIKey of 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid?
The InChIKey is ZCSDYVPTNRDFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O6/c1-48-23-5-9-27-30(19-42-35(27)15-23)33(13-14-39(46)47)41(22-45-38-18-26(51-4)8-12-34(38)41)40(31-20-43-36-16-24(49-2)6-10-28(31)36)32-21-44-37-17-25(50-3)7-11-29(32)37/h5-12,15-22,33,40,42-44H,13-14H2,1-4H3,(H,46,47).
What are the key properties of 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid?
4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid has a molecular weight of 682.78 g/mol, XLogP of 8.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(6-methoxy-1H-indol-3-yl)methyl]-6-methoxyindol-3-yl]-4-(6-methoxy-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 54540312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).