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

C56H44N6O3 — CID 146190285

IUPAC2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
SMILESCC(c1[nH]c2ccc(Cc3ccc4[nH]cc(C(C)c5[nH]c6ccc(-c7ccc8[nH]cc(Cc9cc%10ccccc%10[nH]9)c8c7)cc6c5C(=O)O)c4c3)cc2c1C=O)c1c[nH]c2ccccc12
InChIInChI=1S/C56H44N6O3/c1-30(44-27-58-48-10-6-4-8-39(44)48)54-46(29-63)42-21-33(12-16-51(42)61-54)19-32-11-15-50-41(20-32)45(28-59-50)31(2)55-53(56(64)65)43-25-35(14-18-52(43)62-55)34-13-17-49-40(24-34)37(26-57-49)23-38-22-36-7-3-5-9-47(36)60-38/h3-18,20-22,24-31,57-62H,19,23H2,1-2H3,(H,64,65)
InChIKeyAHWUYVHXWKMAPM-UHFFFAOYSA-N
MW849.01 g/mol
LogP13.24
Rot. Bonds11

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

2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid (PubChem CID 146190285) has the molecular formula C56H44N6O3 and a molecular weight of 849.01 g/mol. Its IUPAC name is 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
PubChem CID146190285
Molecular FormulaC56H44N6O3
Molecular Weight849.01 g/mol
Exact Mass848.35
IUPAC Name2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
SMILESCC(c1[nH]c2ccc(Cc3ccc4[nH]cc(C(C)c5[nH]c6ccc(-c7ccc8[nH]cc(Cc9cc%10ccccc%10[nH]9)c8c7)cc6c5C(=O)O)c4c3)cc2c1C=O)c1c[nH]c2ccccc12
InChIInChI=1S/C56H44N6O3/c1-30(44-27-58-48-10-6-4-8-39(44)48)54-46(29-63)42-21-33(12-16-51(42)61-54)19-32-11-15-50-41(20-32)45(28-59-50)31(2)55-53(56(64)65)43-25-35(14-18-52(43)62-55)34-13-17-49-40(24-34)37(26-57-49)23-38-22-36-7-3-5-9-47(36)60-38/h3-18,20-22,24-31,57-62H,19,23H2,1-2H3,(H,64,65)
InChIKeyAHWUYVHXWKMAPM-UHFFFAOYSA-N
XLogP13.24
TPSA149.11 Ų
H-Bond Donors7
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.01
LogP ≤ 513.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
The IUPAC name of 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid (CID 146190285) is 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid is CC(c1[nH]c2ccc(Cc3ccc4[nH]cc(C(C)c5[nH]c6ccc(-c7ccc8[nH]cc(Cc9cc%10ccccc%10[nH]9)c8c7)cc6c5C(=O)O)c4c3)cc2c1C=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
The InChIKey is AHWUYVHXWKMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N6O3/c1-30(44-27-58-48-10-6-4-8-39(44)48)54-46(29-63)42-21-33(12-16-51(42)61-54)19-32-11-15-50-41(20-32)45(28-59-50)31(2)55-53(56(64)65)43-25-35(14-18-52(43)62-55)34-13-17-49-40(24-34)37(26-57-49)23-38-22-36-7-3-5-9-47(36)60-38/h3-18,20-22,24-31,57-62H,19,23H2,1-2H3,(H,64,65).
What are the key properties of 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid has a molecular weight of 849.01 g/mol, XLogP of 13.24, 11 rotatable bonds, 7 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 146190285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).