methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate

C34H28N2O4 — CID 56851809

IUPACmethyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C(=O)OC)cc6)c5c4)cc32)cc1
InChIInChI=1S/C34H28N2O4/c1-39-33(37)27-7-3-23(4-8-27)21-35-17-15-25-11-13-29(19-31(25)35)30-14-12-26-16-18-36(32(26)20-30)22-24-5-9-28(10-6-24)34(38)40-2/h3-20H,21-22H2,1-2H3
InChIKeyMWXLPNOFHHFSFM-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.93
Rot. Bonds7

About methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate

methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate (PubChem CID 56851809) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate
PubChem CID56851809
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Namemethyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C(=O)OC)cc6)c5c4)cc32)cc1
InChIInChI=1S/C34H28N2O4/c1-39-33(37)27-7-3-23(4-8-27)21-35-17-15-25-11-13-29(19-31(25)35)30-14-12-26-16-18-36(32(26)20-30)22-24-5-9-28(10-6-24)34(38)40-2/h3-20H,21-22H2,1-2H3
InChIKeyMWXLPNOFHHFSFM-UHFFFAOYSA-N
XLogP6.93
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate (CID 56851809) is methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C(=O)OC)cc6)c5c4)cc32)cc1.
What is the InChIKey of methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate?
The InChIKey is MWXLPNOFHHFSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-39-33(37)27-7-3-23(4-8-27)21-35-17-15-25-11-13-29(19-31(25)35)30-14-12-26-16-18-36(32(26)20-30)22-24-5-9-28(10-6-24)34(38)40-2/h3-20H,21-22H2,1-2H3.
What are the key properties of methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate?
methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate has a molecular weight of 528.61 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[1-[(4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 56851809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).