6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide

C22H22ClN3O3 — CID 155513769

IUPAC6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide
SMILESCCNC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1OC
InChIInChI=1S/C22H22ClN3O3/c1-3-24-22(28)21-17(16-9-8-15(23)12-18(16)26-21)10-11-20(27)25-13-14-6-4-5-7-19(14)29-2/h4-12,26H,3,13H2,1-2H3,(H,24,28)(H,25,27)/b11-10+
InChIKeyBSEYETIDVDAGIM-ZHACJKMWSA-N
MW411.89 g/mol
LogP3.91
Rot. Bonds7

About 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide

6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide (PubChem CID 155513769) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide
PubChem CID155513769
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide
SMILESCCNC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1OC
InChIInChI=1S/C22H22ClN3O3/c1-3-24-22(28)21-17(16-9-8-15(23)12-18(16)26-21)10-11-20(27)25-13-14-6-4-5-7-19(14)29-2/h4-12,26H,3,13H2,1-2H3,(H,24,28)(H,25,27)/b11-10+
InChIKeyBSEYETIDVDAGIM-ZHACJKMWSA-N
XLogP3.91
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide (CID 155513769) is 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide is CCNC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1OC.
What is the InChIKey of 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide?
The InChIKey is BSEYETIDVDAGIM-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-3-24-22(28)21-17(16-9-8-15(23)12-18(16)26-21)10-11-20(27)25-13-14-6-4-5-7-19(14)29-2/h4-12,26H,3,13H2,1-2H3,(H,24,28)(H,25,27)/b11-10+.
What are the key properties of 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide?
6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 155513769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).