3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one

C27H29ClFN3O — CID 44535431

IUPAC3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one
SMILESCc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3c(F)cccc32)CC1
InChIInChI=1S/C27H29ClFN3O/c1-17-24(20-9-8-19(28)16-23(20)30-17)18-10-14-32(15-11-18)13-4-3-12-27(2)21-6-5-7-22(29)25(21)31-26(27)33/h5-10,16,30H,3-4,11-15H2,1-2H3,(H,31,33)
InChIKeyMVOLZYMREZWVGS-UHFFFAOYSA-N
MW466.00 g/mol
LogP6.44
Rot. Bonds6

About 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one

3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one (PubChem CID 44535431) has the molecular formula C27H29ClFN3O and a molecular weight of 466.00 g/mol. Its IUPAC name is 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one
PubChem CID44535431
Molecular FormulaC27H29ClFN3O
Molecular Weight466.00 g/mol
Exact Mass465.20
IUPAC Name3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one
SMILESCc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3c(F)cccc32)CC1
InChIInChI=1S/C27H29ClFN3O/c1-17-24(20-9-8-19(28)16-23(20)30-17)18-10-14-32(15-11-18)13-4-3-12-27(2)21-6-5-7-22(29)25(21)31-26(27)33/h5-10,16,30H,3-4,11-15H2,1-2H3,(H,31,33)
InChIKeyMVOLZYMREZWVGS-UHFFFAOYSA-N
XLogP6.44
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 56.44
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-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one (CID 44535431) is 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one is Cc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3c(F)cccc32)CC1.
What is the InChIKey of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?
The InChIKey is MVOLZYMREZWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O/c1-17-24(20-9-8-19(28)16-23(20)30-17)18-10-14-32(15-11-18)13-4-3-12-27(2)21-6-5-7-22(29)25(21)31-26(27)33/h5-10,16,30H,3-4,11-15H2,1-2H3,(H,31,33).
What are the key properties of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?
3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one has a molecular weight of 466.00 g/mol, XLogP of 6.44, 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-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one is sourced from PubChem (CID 44535431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).