[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone

C33H36FN3O2 — CID 59923085

IUPAC[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone
SMILESCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)[C@H](C(O)c4ccccc4)C3)c21
InChIInChI=1S/C33H36FN3O2/c1-35-17-14-25-8-5-9-29(31(25)35)33(39)37-21-27(30(22-37)32(38)26-6-3-2-4-7-26)20-36-18-15-24(16-19-36)23-10-12-28(34)13-11-23/h2-14,17,24,27,30,32,38H,15-16,18-22H2,1H3/t27?,30-,32?/m1/s1
InChIKeyIHJJIGSXCIOBLR-CPFODVRMSA-N
MW525.67 g/mol
LogP5.62
Rot. Bonds6

About [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone

[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone (PubChem CID 59923085) has the molecular formula C33H36FN3O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone.

Molecular Properties

Compound Name[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone
PubChem CID59923085
Molecular FormulaC33H36FN3O2
Molecular Weight525.67 g/mol
Exact Mass525.28
IUPAC Name[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone
SMILESCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)[C@H](C(O)c4ccccc4)C3)c21
InChIInChI=1S/C33H36FN3O2/c1-35-17-14-25-8-5-9-29(31(25)35)33(39)37-21-27(30(22-37)32(38)26-6-3-2-4-7-26)20-36-18-15-24(16-19-36)23-10-12-28(34)13-11-23/h2-14,17,24,27,30,32,38H,15-16,18-22H2,1H3/t27?,30-,32?/m1/s1
InChIKeyIHJJIGSXCIOBLR-CPFODVRMSA-N
XLogP5.62
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 9850843
4-[2-Oxo-8-[[1-propan-2-yl-5-(2,3,4-trifluorophenyl)indol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847843
3-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 11212029
3-[[6-[1-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155524249
Psychrophilin G
CID 101888575
1-[3-(Diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid
CID 118726275
1-(2-Hydroxy-3-piperidin-1-ylpropyl)indole-3-carboxylic acid
CID 118726276
1-(2-Hydroxy-3-pyrrolidin-1-ylpropyl)indole-3-carboxylic acid
CID 118726277
1-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid
CID 118726278
3-[(1-Acetylindole-3-carbonyl)amino]-5-phenylbenzoic acid
CID 141736322
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-fluorophenyl)benzoic acid
CID 141736376
3-[(1-Acetylindole-3-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoic acid
CID 141736379

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
The IUPAC name of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone (CID 59923085) is [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone.
What is the SMILES notation for [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
The canonical SMILES for [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone is Cn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)[C@H](C(O)c4ccccc4)C3)c21.
What is the InChIKey of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
The InChIKey is IHJJIGSXCIOBLR-CPFODVRMSA-N. The full InChI is InChI=1S/C33H36FN3O2/c1-35-17-14-25-8-5-9-29(31(25)35)33(39)37-21-27(30(22-37)32(38)26-6-3-2-4-7-26)20-36-18-15-24(16-19-36)23-10-12-28(34)13-11-23/h2-14,17,24,27,30,32,38H,15-16,18-22H2,1H3/t27?,30-,32?/m1/s1.
What are the key properties of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone has a molecular weight of 525.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone is sourced from PubChem (CID 59923085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).