3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one

C29H35N3O2 — CID 15462193

IUPAC3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one
SMILESCc1ccc(OCCCN2CCC(Cc3ccc4ccccc4n3)CC2)c2c1NC(=O)C2(C)C
InChIInChI=1S/C29H35N3O2/c1-20-9-12-25(26-27(20)31-28(33)29(26,2)3)34-18-6-15-32-16-13-21(14-17-32)19-23-11-10-22-7-4-5-8-24(22)30-23/h4-5,7-12,21H,6,13-19H2,1-3H3,(H,31,33)
InChIKeySWJWZTMVQJFTBS-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.50
Rot. Bonds7

About 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one

3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one (PubChem CID 15462193) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one.

Molecular Properties

Compound Name3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one
PubChem CID15462193
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one
SMILESCc1ccc(OCCCN2CCC(Cc3ccc4ccccc4n3)CC2)c2c1NC(=O)C2(C)C
InChIInChI=1S/C29H35N3O2/c1-20-9-12-25(26-27(20)31-28(33)29(26,2)3)34-18-6-15-32-16-13-21(14-17-32)19-23-11-10-22-7-4-5-8-24(22)30-23/h4-5,7-12,21H,6,13-19H2,1-3H3,(H,31,33)
InChIKeySWJWZTMVQJFTBS-UHFFFAOYSA-N
XLogP5.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one?
The IUPAC name of 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one (CID 15462193) is 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one.
What is the SMILES notation for 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one?
The canonical SMILES for 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one is Cc1ccc(OCCCN2CCC(Cc3ccc4ccccc4n3)CC2)c2c1NC(=O)C2(C)C.
What is the InChIKey of 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one?
The InChIKey is SWJWZTMVQJFTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20-9-12-25(26-27(20)31-28(33)29(26,2)3)34-18-6-15-32-16-13-21(14-17-32)19-23-11-10-22-7-4-5-8-24(22)30-23/h4-5,7-12,21H,6,13-19H2,1-3H3,(H,31,33).
What are the key properties of 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one?
3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one has a molecular weight of 457.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-4-[3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]propoxy]-1H-indol-2-one is sourced from PubChem (CID 15462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).