[7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate

C35H33N5O6 — CID 123877258

IUPAC[7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate
SMILESCOCCNC(=O)c1ccc2c(C(=O)OC(=O)c3c4ccccc4n4cc(C(=O)NCCN(C)C)ccc34)c3ccccc3n2c1
InChIInChI=1S/C35H33N5O6/c1-38(2)18-16-36-32(41)22-12-14-28-30(24-8-4-6-10-26(24)39(28)20-22)34(43)46-35(44)31-25-9-5-7-11-27(25)40-21-23(13-15-29(31)40)33(42)37-17-19-45-3/h4-15,20-21H,16-19H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyHSDBZYWMBDEOSU-UHFFFAOYSA-N
MW619.68 g/mol
LogP4.16
Rot. Bonds10

About [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate

[7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate (PubChem CID 123877258) has the molecular formula C35H33N5O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name[7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate
PubChem CID123877258
Molecular FormulaC35H33N5O6
Molecular Weight619.68 g/mol
Exact Mass619.24
IUPAC Name[7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate
SMILESCOCCNC(=O)c1ccc2c(C(=O)OC(=O)c3c4ccccc4n4cc(C(=O)NCCN(C)C)ccc34)c3ccccc3n2c1
InChIInChI=1S/C35H33N5O6/c1-38(2)18-16-36-32(41)22-12-14-28-30(24-8-4-6-10-26(24)39(28)20-22)34(43)46-35(44)31-25-9-5-7-11-27(25)40-21-23(13-15-29(31)40)33(42)37-17-19-45-3/h4-15,20-21H,16-19H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyHSDBZYWMBDEOSU-UHFFFAOYSA-N
XLogP4.16
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate (CID 123877258) is [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate is COCCNC(=O)c1ccc2c(C(=O)OC(=O)c3c4ccccc4n4cc(C(=O)NCCN(C)C)ccc34)c3ccccc3n2c1.
What is the InChIKey of [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is HSDBZYWMBDEOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O6/c1-38(2)18-16-36-32(41)22-12-14-28-30(24-8-4-6-10-26(24)39(28)20-22)34(43)46-35(44)31-25-9-5-7-11-27(25)40-21-23(13-15-29(31)40)33(42)37-17-19-45-3/h4-15,20-21H,16-19H2,1-3H3,(H,36,41)(H,37,42).
What are the key properties of [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate?
[7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 619.68 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methoxyethylcarbamoyl)pyrido[1,2-a]indole-10-carbonyl] 7-[2-(dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 123877258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).