N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide

C27H27FN4O2 — CID 170108043

IUPACN-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCCC(NCc2oc3ccccc3c2C#N)C1
InChIInChI=1S/C27H27FN4O2/c1-2-32(27(33)24-13-17-12-18(28)10-11-23(17)31-24)20-7-5-6-19(14-20)30-16-26-22(15-29)21-8-3-4-9-25(21)34-26/h3-4,8-13,19-20,30-31H,2,5-7,14,16H2,1H3/t19?,20-/m0/s1
InChIKeyUQVZCNGJQZKYNY-ANYOKISRSA-N
MW458.54 g/mol
LogP5.49
Rot. Bonds6

About N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide

N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide (PubChem CID 170108043) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide
PubChem CID170108043
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCCC(NCc2oc3ccccc3c2C#N)C1
InChIInChI=1S/C27H27FN4O2/c1-2-32(27(33)24-13-17-12-18(28)10-11-23(17)31-24)20-7-5-6-19(14-20)30-16-26-22(15-29)21-8-3-4-9-25(21)34-26/h3-4,8-13,19-20,30-31H,2,5-7,14,16H2,1H3/t19?,20-/m0/s1
InChIKeyUQVZCNGJQZKYNY-ANYOKISRSA-N
XLogP5.49
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide (CID 170108043) is N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide is CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCCC(NCc2oc3ccccc3c2C#N)C1.
What is the InChIKey of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is UQVZCNGJQZKYNY-ANYOKISRSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-2-32(27(33)24-13-17-12-18(28)10-11-23(17)31-24)20-7-5-6-19(14-20)30-16-26-22(15-29)21-8-3-4-9-25(21)34-26/h3-4,8-13,19-20,30-31H,2,5-7,14,16H2,1H3/t19?,20-/m0/s1.
What are the key properties of N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide?
N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3-cyano-1-benzofuran-2-yl)methylamino]cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 170108043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).