1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one

C29H32ClFN2O — CID 163869218

IUPAC1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one
SMILESC=C(c1ccc(C)c(Cn2ccc3cc(C4CC4)cc(F)c32)c1Cl)N1CCC(CC(C)=O)CC1
InChIInChI=1S/C29H32ClFN2O/c1-18-4-7-25(20(3)32-11-8-21(9-12-32)14-19(2)34)28(30)26(18)17-33-13-10-23-15-24(22-5-6-22)16-27(31)29(23)33/h4,7,10,13,15-16,21-22H,3,5-6,8-9,11-12,14,17H2,1-2H3
InChIKeyPJHUUTJFKWOSMQ-UHFFFAOYSA-N
MW479.04 g/mol
LogP7.33
Rot. Bonds7

About 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one

1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one (PubChem CID 163869218) has the molecular formula C29H32ClFN2O and a molecular weight of 479.04 g/mol. Its IUPAC name is 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one
PubChem CID163869218
Molecular FormulaC29H32ClFN2O
Molecular Weight479.04 g/mol
Exact Mass478.22
IUPAC Name1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one
SMILESC=C(c1ccc(C)c(Cn2ccc3cc(C4CC4)cc(F)c32)c1Cl)N1CCC(CC(C)=O)CC1
InChIInChI=1S/C29H32ClFN2O/c1-18-4-7-25(20(3)32-11-8-21(9-12-32)14-19(2)34)28(30)26(18)17-33-13-10-23-15-24(22-5-6-22)16-27(31)29(23)33/h4,7,10,13,15-16,21-22H,3,5-6,8-9,11-12,14,17H2,1-2H3
InChIKeyPJHUUTJFKWOSMQ-UHFFFAOYSA-N
XLogP7.33
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one (CID 163869218) is 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one is C=C(c1ccc(C)c(Cn2ccc3cc(C4CC4)cc(F)c32)c1Cl)N1CCC(CC(C)=O)CC1.
What is the InChIKey of 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one?
The InChIKey is PJHUUTJFKWOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O/c1-18-4-7-25(20(3)32-11-8-21(9-12-32)14-19(2)34)28(30)26(18)17-33-13-10-23-15-24(22-5-6-22)16-27(31)29(23)33/h4,7,10,13,15-16,21-22H,3,5-6,8-9,11-12,14,17H2,1-2H3.
What are the key properties of 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one?
1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one has a molecular weight of 479.04 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 163869218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).