2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde

C57H48N6O3 — CID 146186241

IUPAC2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde
SMILESCc1ccc2[nH]c(C(C)c3c[nH]c4ccc(-c5ccc6[nH]c(Cc7c[nH]c8ccc(-c9ccc%10[nH]c(C(C)c%11c[nH]c%12ccccc%11%12)c(CO)c%10c9)cc78)c(CO)c6c5)cc34)c(C=O)c2c1
InChIInChI=1S/C57H48N6O3/c1-30-8-13-53-40(18-30)47(28-65)57(62-53)32(3)45-26-60-51-15-10-34(20-41(45)51)35-11-16-52-42(21-35)46(27-64)55(61-52)23-37-24-58-50-14-9-33(19-39(37)50)36-12-17-54-43(22-36)48(29-66)56(63-54)31(2)44-25-59-49-7-5-4-6-38(44)49/h4-22,24-26,28,31-32,58-64,66H,23,27,29H2,1-3H3
InChIKeyLMISJKAFLDKDLE-UHFFFAOYSA-N
MW865.05 g/mol
LogP12.91
Rot. Bonds11

About 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde

2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde (PubChem CID 146186241) has the molecular formula C57H48N6O3 and a molecular weight of 865.05 g/mol. Its IUPAC name is 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde
PubChem CID146186241
Molecular FormulaC57H48N6O3
Molecular Weight865.05 g/mol
Exact Mass864.38
IUPAC Name2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde
SMILESCc1ccc2[nH]c(C(C)c3c[nH]c4ccc(-c5ccc6[nH]c(Cc7c[nH]c8ccc(-c9ccc%10[nH]c(C(C)c%11c[nH]c%12ccccc%11%12)c(CO)c%10c9)cc78)c(CO)c6c5)cc34)c(C=O)c2c1
InChIInChI=1S/C57H48N6O3/c1-30-8-13-53-40(18-30)47(28-65)57(62-53)32(3)45-26-60-51-15-10-34(20-41(45)51)35-11-16-52-42(21-35)46(27-64)55(61-52)23-37-24-58-50-14-9-33(19-39(37)50)36-12-17-54-43(22-36)48(29-66)56(63-54)31(2)44-25-59-49-7-5-4-6-38(44)49/h4-22,24-26,28,31-32,58-64,66H,23,27,29H2,1-3H3
InChIKeyLMISJKAFLDKDLE-UHFFFAOYSA-N
XLogP12.91
TPSA152.27 Ų
H-Bond Donors8
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 512.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde (CID 146186241) is 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde is Cc1ccc2[nH]c(C(C)c3c[nH]c4ccc(-c5ccc6[nH]c(Cc7c[nH]c8ccc(-c9ccc%10[nH]c(C(C)c%11c[nH]c%12ccccc%11%12)c(CO)c%10c9)cc78)c(CO)c6c5)cc34)c(C=O)c2c1.
What is the InChIKey of 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde?
The InChIKey is LMISJKAFLDKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N6O3/c1-30-8-13-53-40(18-30)47(28-65)57(62-53)32(3)45-26-60-51-15-10-34(20-41(45)51)35-11-16-52-42(21-35)46(27-64)55(61-52)23-37-24-58-50-14-9-33(19-39(37)50)36-12-17-54-43(22-36)48(29-66)56(63-54)31(2)44-25-59-49-7-5-4-6-38(44)49/h4-22,24-26,28,31-32,58-64,66H,23,27,29H2,1-3H3.
What are the key properties of 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde?
2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde has a molecular weight of 865.05 g/mol, XLogP of 12.91, 11 rotatable bonds, 8 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[3-(hydroxymethyl)-2-[[5-[3-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 146186241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).