N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide

C27H28N4O2 — CID 135171332

IUPACN-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2cc(C#N)ccc2[nH]1)C1CCCC(NCc2cc3ccccc3o2)C1
InChIInChI=1S/C27H28N4O2/c1-2-31(27(32)25-14-20-12-18(16-28)10-11-24(20)30-25)22-8-5-7-21(15-22)29-17-23-13-19-6-3-4-9-26(19)33-23/h3-4,6,9-14,21-22,29-30H,2,5,7-8,15,17H2,1H3
InChIKeyWSIXORKVQDILGS-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.35
Rot. Bonds6

About N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide

N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide (PubChem CID 135171332) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
PubChem CID135171332
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2cc(C#N)ccc2[nH]1)C1CCCC(NCc2cc3ccccc3o2)C1
InChIInChI=1S/C27H28N4O2/c1-2-31(27(32)25-14-20-12-18(16-28)10-11-24(20)30-25)22-8-5-7-21(15-22)29-17-23-13-19-6-3-4-9-26(19)33-23/h3-4,6,9-14,21-22,29-30H,2,5,7-8,15,17H2,1H3
InChIKeyWSIXORKVQDILGS-UHFFFAOYSA-N
XLogP5.35
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide (CID 135171332) is N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide is CCN(C(=O)c1cc2cc(C#N)ccc2[nH]1)C1CCCC(NCc2cc3ccccc3o2)C1.
What is the InChIKey of N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is WSIXORKVQDILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-2-31(27(32)25-14-20-12-18(16-28)10-11-24(20)30-25)22-8-5-7-21(15-22)29-17-23-13-19-6-3-4-9-26(19)33-23/h3-4,6,9-14,21-22,29-30H,2,5,7-8,15,17H2,1H3.
What are the key properties of N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide?
N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 135171332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).