3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one

C27H30FN3O — CID 44535519

IUPAC3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one
SMILESCc1[nH]c2cc(F)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C27H30FN3O/c1-18-25(21-10-9-20(28)17-24(21)29-18)19-11-15-31(16-12-19)14-6-5-13-27(2)22-7-3-4-8-23(22)30-26(27)32/h3-4,7-11,17,29H,5-6,12-16H2,1-2H3,(H,30,32)
InChIKeyMBBSWYDLJARDFZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.78
Rot. Bonds6

About 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one

3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one (PubChem CID 44535519) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one
PubChem CID44535519
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one
SMILESCc1[nH]c2cc(F)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C27H30FN3O/c1-18-25(21-10-9-20(28)17-24(21)29-18)19-11-15-31(16-12-19)14-6-5-13-27(2)22-7-3-4-8-23(22)30-26(27)32/h3-4,7-11,17,29H,5-6,12-16H2,1-2H3,(H,30,32)
InChIKeyMBBSWYDLJARDFZ-UHFFFAOYSA-N
XLogP5.78
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one (CID 44535519) is 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one is Cc1[nH]c2cc(F)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one?
The InChIKey is MBBSWYDLJARDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-18-25(21-10-9-20(28)17-24(21)29-18)19-11-15-31(16-12-19)14-6-5-13-27(2)22-7-3-4-8-23(22)30-26(27)32/h3-4,7-11,17,29H,5-6,12-16H2,1-2H3,(H,30,32).
What are the key properties of 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one?
3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one has a molecular weight of 431.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-fluoro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 44535519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).