2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid

C36H38N8O7 — CID 67550260

IUPAC2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
SMILESCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3cc4cc(C(=O)O)ccc4[nH]3)c3ccc4c(c3)cc(C(=O)NCCN)n4COC)ccc21
InChIInChI=1S/C36H38N8O7/c1-50-19-42-29-7-4-25(14-23(29)17-31(42)33(45)39-11-9-37)44(35(47)28-16-22-13-21(36(48)49)3-6-27(22)41-28)26-5-8-30-24(15-26)18-32(43(30)20-51-2)34(46)40-12-10-38/h3-8,13-18,41H,9-12,19-20,37-38H2,1-2H3,(H,39,45)(H,40,46)(H,48,49)
InChIKeyPBJAGHUYYSGPNI-UHFFFAOYSA-N
MW694.75 g/mol
LogP3.34
Rot. Bonds14

About 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid

2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid (PubChem CID 67550260) has the molecular formula C36H38N8O7 and a molecular weight of 694.75 g/mol. Its IUPAC name is 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
PubChem CID67550260
Molecular FormulaC36H38N8O7
Molecular Weight694.75 g/mol
Exact Mass694.29
IUPAC Name2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
SMILESCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3cc4cc(C(=O)O)ccc4[nH]3)c3ccc4c(c3)cc(C(=O)NCCN)n4COC)ccc21
InChIInChI=1S/C36H38N8O7/c1-50-19-42-29-7-4-25(14-23(29)17-31(42)33(45)39-11-9-37)44(35(47)28-16-22-13-21(36(48)49)3-6-27(22)41-28)26-5-8-30-24(15-26)18-32(43(30)20-51-2)34(46)40-12-10-38/h3-8,13-18,41H,9-12,19-20,37-38H2,1-2H3,(H,39,45)(H,40,46)(H,48,49)
InChIKeyPBJAGHUYYSGPNI-UHFFFAOYSA-N
XLogP3.34
TPSA211.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid (CID 67550260) is 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid is COCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3cc4cc(C(=O)O)ccc4[nH]3)c3ccc4c(c3)cc(C(=O)NCCN)n4COC)ccc21.
What is the InChIKey of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The InChIKey is PBJAGHUYYSGPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O7/c1-50-19-42-29-7-4-25(14-23(29)17-31(42)33(45)39-11-9-37)44(35(47)28-16-22-13-21(36(48)49)3-6-27(22)41-28)26-5-8-30-24(15-26)18-32(43(30)20-51-2)34(46)40-12-10-38/h3-8,13-18,41H,9-12,19-20,37-38H2,1-2H3,(H,39,45)(H,40,46)(H,48,49).
What are the key properties of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid has a molecular weight of 694.75 g/mol, XLogP of 3.34, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67550260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).