[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone

C28H34N2O3 — CID 54178530

IUPAC[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2cc(CC3CCCN3C)c3cc(OC4CCCCC4)ccc32)cc1
InChIInChI=1S/C28H34N2O3/c1-29-16-6-7-22(29)17-21-19-30(28(31)20-10-12-23(32-2)13-11-20)27-15-14-25(18-26(21)27)33-24-8-4-3-5-9-24/h10-15,18-19,22,24H,3-9,16-17H2,1-2H3
InChIKeyPADQLAOTBCTKSJ-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.69
Rot. Bonds6

About [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone

[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 54178530) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID54178530
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2cc(CC3CCCN3C)c3cc(OC4CCCCC4)ccc32)cc1
InChIInChI=1S/C28H34N2O3/c1-29-16-6-7-22(29)17-21-19-30(28(31)20-10-12-23(32-2)13-11-20)27-15-14-25(18-26(21)27)33-24-8-4-3-5-9-24/h10-15,18-19,22,24H,3-9,16-17H2,1-2H3
InChIKeyPADQLAOTBCTKSJ-UHFFFAOYSA-N
XLogP5.69
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone (CID 54178530) is [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)n2cc(CC3CCCN3C)c3cc(OC4CCCCC4)ccc32)cc1.
What is the InChIKey of [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is PADQLAOTBCTKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-29-16-6-7-22(29)17-21-19-30(28(31)20-10-12-23(32-2)13-11-20)27-15-14-25(18-26(21)27)33-24-8-4-3-5-9-24/h10-15,18-19,22,24H,3-9,16-17H2,1-2H3.
What are the key properties of [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone?
[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 446.59 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 54178530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).