ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate

C22H19N3O4 — CID 10596479

IUPACethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cc4ccc(OC)cc4cn3)ccc2[nH]1
InChIInChI=1S/C22H19N3O4/c1-3-29-22(27)20-11-14-8-16(5-7-18(14)25-20)24-21(26)19-10-13-4-6-17(28-2)9-15(13)12-23-19/h4-12,25H,3H2,1-2H3,(H,24,26)
InChIKeyIHDATBPUXTVUFG-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.15
Rot. Bonds5

About ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate

ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate (PubChem CID 10596479) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate
PubChem CID10596479
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Nameethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cc4ccc(OC)cc4cn3)ccc2[nH]1
InChIInChI=1S/C22H19N3O4/c1-3-29-22(27)20-11-14-8-16(5-7-18(14)25-20)24-21(26)19-10-13-4-6-17(28-2)9-15(13)12-23-19/h4-12,25H,3H2,1-2H3,(H,24,26)
InChIKeyIHDATBPUXTVUFG-UHFFFAOYSA-N
XLogP4.15
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate (CID 10596479) is ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3cc4ccc(OC)cc4cn3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate?
The InChIKey is IHDATBPUXTVUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-3-29-22(27)20-11-14-8-16(5-7-18(14)25-20)24-21(26)19-10-13-4-6-17(28-2)9-15(13)12-23-19/h4-12,25H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate?
ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 10596479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).