2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide

C27H33BrN4O5 — CID 69460336

IUPAC2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide
SMILESBr.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc2c(c1)C(C)(C)C(CC(=O)O)N2C
InChIInChI=1S/C27H32N4O5.BrH/c1-6-36-22-10-16-13-31(25(28)17(16)11-18(22)26(35)29-4)14-21(32)15-7-8-20-19(9-15)27(2,3)23(30(20)5)12-24(33)34;/h7-11,23,28H,6,12-14H2,1-5H3,(H,29,35)(H,33,34);1H/b28-25+;
InChIKeyYEMBEFWXURGFKL-KZAGWHOFSA-N
MW573.49 g/mol
LogP3.62
Rot. Bonds8

About 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide

2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide (PubChem CID 69460336) has the molecular formula C27H33BrN4O5 and a molecular weight of 573.49 g/mol. Its IUPAC name is 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide
PubChem CID69460336
Molecular FormulaC27H33BrN4O5
Molecular Weight573.49 g/mol
Exact Mass572.16
IUPAC Name2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide
SMILESBr.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc2c(c1)C(C)(C)C(CC(=O)O)N2C
InChIInChI=1S/C27H32N4O5.BrH/c1-6-36-22-10-16-13-31(25(28)17(16)11-18(22)26(35)29-4)14-21(32)15-7-8-20-19(9-15)27(2,3)23(30(20)5)12-24(33)34;/h7-11,23,28H,6,12-14H2,1-5H3,(H,29,35)(H,33,34);1H/b28-25+;
InChIKeyYEMBEFWXURGFKL-KZAGWHOFSA-N
XLogP3.62
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide?
The IUPAC name of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide (CID 69460336) is 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide?
The canonical SMILES for 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide is Br.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc2c(c1)C(C)(C)C(CC(=O)O)N2C.
What is the InChIKey of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide?
The InChIKey is YEMBEFWXURGFKL-KZAGWHOFSA-N. The full InChI is InChI=1S/C27H32N4O5.BrH/c1-6-36-22-10-16-13-31(25(28)17(16)11-18(22)26(35)29-4)14-21(32)15-7-8-20-19(9-15)27(2,3)23(30(20)5)12-24(33)34;/h7-11,23,28H,6,12-14H2,1-5H3,(H,29,35)(H,33,34);1H/b28-25+;.
What are the key properties of 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide?
2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide has a molecular weight of 573.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide is sourced from PubChem (CID 69460336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).