[(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone

C29H36FN3O — CID 86757901

IUPAC[(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone
SMILESCN1C[C@@H](C2CC2)[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1C(=O)c1cccc2c1NCC2
InChIInChI=1S/C29H36FN3O/c1-32-17-25(21-5-6-21)26(28(32)29(34)24-4-2-3-22-11-14-31-27(22)24)18-33-15-12-20(13-16-33)19-7-9-23(30)10-8-19/h2-4,7-10,20-21,25-26,28,31H,5-6,11-18H2,1H3/t25-,26-,28?/m0/s1
InChIKeyOSKKMKVKGJZSPQ-QIELNMHASA-N
MW461.63 g/mol
LogP4.81
Rot. Bonds6

About [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone

[(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone (PubChem CID 86757901) has the molecular formula C29H36FN3O and a molecular weight of 461.63 g/mol. Its IUPAC name is [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone
PubChem CID86757901
Molecular FormulaC29H36FN3O
Molecular Weight461.63 g/mol
Exact Mass461.28
IUPAC Name[(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone
SMILESCN1C[C@@H](C2CC2)[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1C(=O)c1cccc2c1NCC2
InChIInChI=1S/C29H36FN3O/c1-32-17-25(21-5-6-21)26(28(32)29(34)24-4-2-3-22-11-14-31-27(22)24)18-33-15-12-20(13-16-33)19-7-9-23(30)10-8-19/h2-4,7-10,20-21,25-26,28,31H,5-6,11-18H2,1H3/t25-,26-,28?/m0/s1
InChIKeyOSKKMKVKGJZSPQ-QIELNMHASA-N
XLogP4.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone?
The IUPAC name of [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone (CID 86757901) is [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone?
The canonical SMILES for [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone is CN1C[C@@H](C2CC2)[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1C(=O)c1cccc2c1NCC2.
What is the InChIKey of [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone?
The InChIKey is OSKKMKVKGJZSPQ-QIELNMHASA-N. The full InChI is InChI=1S/C29H36FN3O/c1-32-17-25(21-5-6-21)26(28(32)29(34)24-4-2-3-22-11-14-31-27(22)24)18-33-15-12-20(13-16-33)19-7-9-23(30)10-8-19/h2-4,7-10,20-21,25-26,28,31H,5-6,11-18H2,1H3/t25-,26-,28?/m0/s1.
What are the key properties of [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone?
[(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone has a molecular weight of 461.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-cyclopropyl-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methylpyrrolidin-2-yl]-(2,3-dihydro-1H-indol-7-yl)methanone is sourced from PubChem (CID 86757901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).