2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C27H29ClN6O4 — CID 155000658

IUPAC2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILES[H]/N=C(N)/C(C#N)=C\NCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCOC)cc1
InChIInChI=1S/C27H29ClN6O4/c1-36-12-13-38-27(35)34-10-8-21-22-14-19(28)4-7-23(22)33-24(21)25(34)17-2-5-20(6-3-17)37-11-9-32-16-18(15-29)26(30)31/h2-7,14,16,25,32-33H,8-13H2,1H3,(H3,30,31)/b18-16-
InChIKeyKFAKYIHMCJGXOL-VLGSPTGOSA-N
MW537.02 g/mol
LogP3.86
Rot. Bonds10

About 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 155000658) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID155000658
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILES[H]/N=C(N)/C(C#N)=C\NCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCOC)cc1
InChIInChI=1S/C27H29ClN6O4/c1-36-12-13-38-27(35)34-10-8-21-22-14-19(28)4-7-23(22)33-24(21)25(34)17-2-5-20(6-3-17)37-11-9-32-16-18(15-29)26(30)31/h2-7,14,16,25,32-33H,8-13H2,1H3,(H3,30,31)/b18-16-
InChIKeyKFAKYIHMCJGXOL-VLGSPTGOSA-N
XLogP3.86
TPSA149.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 155000658) is 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is [H]/N=C(N)/C(C#N)=C\NCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is KFAKYIHMCJGXOL-VLGSPTGOSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-36-12-13-38-27(35)34-10-8-21-22-14-19(28)4-7-23(22)33-24(21)25(34)17-2-5-20(6-3-17)37-11-9-32-16-18(15-29)26(30)31/h2-7,14,16,25,32-33H,8-13H2,1H3,(H3,30,31)/b18-16-.
What are the key properties of 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 537.02 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[4-[2-[[(E)-3-amino-2-cyano-3-iminoprop-1-enyl]amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 155000658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).