ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate

C19H17N5O2 — CID 147572792

IUPACethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1
InChIInChI=1S/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23)
InChIKeyFUWHSMDMCIMHEF-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.61
Rot. Bonds4

About ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate

ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate (PubChem CID 147572792) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate
PubChem CID147572792
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Nameethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1
InChIInChI=1S/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23)
InChIKeyFUWHSMDMCIMHEF-UHFFFAOYSA-N
XLogP3.61
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate (CID 147572792) is ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1.
What is the InChIKey of ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate?
The InChIKey is FUWHSMDMCIMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23).
What are the key properties of ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate?
ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 147572792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).