2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid

C39H32N4O3 — CID 146186252

IUPAC2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid
SMILESCC(c1[nH]c2ccc(Cc3ccc4c(C(C)c5[nH]c6ccccc6c5C(=O)O)c[nH]c4c3)cc2c1C=O)c1c[nH]c2ccccc12
InChIInChI=1S/C39H32N4O3/c1-21(29-18-40-32-9-5-3-7-25(29)32)37-31(20-44)28-16-23(12-14-34(28)42-37)15-24-11-13-26-30(19-41-35(26)17-24)22(2)38-36(39(45)46)27-8-4-6-10-33(27)43-38/h3-14,16-22,40-43H,15H2,1-2H3,(H,45,46)
InChIKeyPDOJVGWZIWQAJD-UHFFFAOYSA-N
MW604.71 g/mol
LogP9.02
Rot. Bonds8

About 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid

2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid (PubChem CID 146186252) has the molecular formula C39H32N4O3 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid
PubChem CID146186252
Molecular FormulaC39H32N4O3
Molecular Weight604.71 g/mol
Exact Mass604.25
IUPAC Name2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid
SMILESCC(c1[nH]c2ccc(Cc3ccc4c(C(C)c5[nH]c6ccccc6c5C(=O)O)c[nH]c4c3)cc2c1C=O)c1c[nH]c2ccccc12
InChIInChI=1S/C39H32N4O3/c1-21(29-18-40-32-9-5-3-7-25(29)32)37-31(20-44)28-16-23(12-14-34(28)42-37)15-24-11-13-26-30(19-41-35(26)17-24)22(2)38-36(39(45)46)27-8-4-6-10-33(27)43-38/h3-14,16-22,40-43H,15H2,1-2H3,(H,45,46)
InChIKeyPDOJVGWZIWQAJD-UHFFFAOYSA-N
XLogP9.02
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 59.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid (CID 146186252) is 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid is CC(c1[nH]c2ccc(Cc3ccc4c(C(C)c5[nH]c6ccccc6c5C(=O)O)c[nH]c4c3)cc2c1C=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid?
The InChIKey is PDOJVGWZIWQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O3/c1-21(29-18-40-32-9-5-3-7-25(29)32)37-31(20-44)28-16-23(12-14-34(28)42-37)15-24-11-13-26-30(19-41-35(26)17-24)22(2)38-36(39(45)46)27-8-4-6-10-33(27)43-38/h3-14,16-22,40-43H,15H2,1-2H3,(H,45,46).
What are the key properties of 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid?
2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid has a molecular weight of 604.71 g/mol, XLogP of 9.02, 8 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 146186252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).