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

C38H42N8O7 — CID 67550218

IUPAC2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
SMILESCCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3cc4cc(C(=O)O)ccc4[nH]3)c3ccc4c(c3)cc(C(=O)NCCN)n4COCC)ccc21
InChIInChI=1S/C38H42N8O7/c1-3-52-21-44-31-9-6-27(16-25(31)19-33(44)35(47)41-13-11-39)46(37(49)30-18-24-15-23(38(50)51)5-8-29(24)43-30)28-7-10-32-26(17-28)20-34(36(48)42-14-12-40)45(32)22-53-4-2/h5-10,15-20,43H,3-4,11-14,21-22,39-40H2,1-2H3,(H,41,47)(H,42,48)(H,50,51)
InChIKeyOWXCGDHIIITTBN-UHFFFAOYSA-N
MW722.80 g/mol
LogP4.12
Rot. Bonds16

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

2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid (PubChem CID 67550218) has the molecular formula C38H42N8O7 and a molecular weight of 722.80 g/mol. Its IUPAC name is 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
PubChem CID67550218
Molecular FormulaC38H42N8O7
Molecular Weight722.80 g/mol
Exact Mass722.32
IUPAC Name2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
SMILESCCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3cc4cc(C(=O)O)ccc4[nH]3)c3ccc4c(c3)cc(C(=O)NCCN)n4COCC)ccc21
InChIInChI=1S/C38H42N8O7/c1-3-52-21-44-31-9-6-27(16-25(31)19-33(44)35(47)41-13-11-39)46(37(49)30-18-24-15-23(38(50)51)5-8-29(24)43-30)28-7-10-32-26(17-28)20-34(36(48)42-14-12-40)45(32)22-53-4-2/h5-10,15-20,43H,3-4,11-14,21-22,39-40H2,1-2H3,(H,41,47)(H,42,48)(H,50,51)
InChIKeyOWXCGDHIIITTBN-UHFFFAOYSA-N
XLogP4.12
TPSA211.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 54.12
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-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid (CID 67550218) is 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid is CCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3cc4cc(C(=O)O)ccc4[nH]3)c3ccc4c(c3)cc(C(=O)NCCN)n4COCC)ccc21.
What is the InChIKey of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The InChIKey is OWXCGDHIIITTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O7/c1-3-52-21-44-31-9-6-27(16-25(31)19-33(44)35(47)41-13-11-39)46(37(49)30-18-24-15-23(38(50)51)5-8-29(24)43-30)28-7-10-32-26(17-28)20-34(36(48)42-14-12-40)45(32)22-53-4-2/h5-10,15-20,43H,3-4,11-14,21-22,39-40H2,1-2H3,(H,41,47)(H,42,48)(H,50,51).
What are the key properties of 2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid?
2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid has a molecular weight of 722.80 g/mol, XLogP of 4.12, 16 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-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67550218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).