1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile

C26H27N3O3 — CID 59425953

IUPAC1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
SMILESCCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C26H27N3O3/c1-2-32-21-10-11-22-23(15-27)25(29(24(22)14-21)19-4-3-5-19)17-6-8-18(9-7-17)26(31)28-13-12-20(30)16-28/h6-11,14,19-20,30H,2-5,12-13,16H2,1H3/t20-/m1/s1
InChIKeyPAGKFYUUDZBYQE-HXUWFJFHSA-N
MW429.52 g/mol
LogP4.51
Rot. Bonds5

About 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile (PubChem CID 59425953) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
PubChem CID59425953
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
SMILESCCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C26H27N3O3/c1-2-32-21-10-11-22-23(15-27)25(29(24(22)14-21)19-4-3-5-19)17-6-8-18(9-7-17)26(31)28-13-12-20(30)16-28/h6-11,14,19-20,30H,2-5,12-13,16H2,1H3/t20-/m1/s1
InChIKeyPAGKFYUUDZBYQE-HXUWFJFHSA-N
XLogP4.51
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile (CID 59425953) is 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile is CCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile?
The InChIKey is PAGKFYUUDZBYQE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-2-32-21-10-11-22-23(15-27)25(29(24(22)14-21)19-4-3-5-19)17-6-8-18(9-7-17)26(31)28-13-12-20(30)16-28/h6-11,14,19-20,30H,2-5,12-13,16H2,1H3/t20-/m1/s1.
What are the key properties of 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).