benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C31H34FN3O4S — CID 130453631

IUPACbenzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C31H34FN3O4S/c32-31(14-17-34(18-15-31)30(36)39-21-23-7-3-1-4-8-23)22-33-28-20-27(28)24-11-12-29-25(19-24)13-16-35(29)40(37,38)26-9-5-2-6-10-26/h1-12,19,27-28,33H,13-18,20-22H2
InChIKeyOVHYQOZHBHMERU-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.02
Rot. Bonds8

About benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate

benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 130453631) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID130453631
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC Namebenzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C31H34FN3O4S/c32-31(14-17-34(18-15-31)30(36)39-21-23-7-3-1-4-8-23)22-33-28-20-27(28)24-11-12-29-25(19-24)13-16-35(29)40(37,38)26-9-5-2-6-10-26/h1-12,19,27-28,33H,13-18,20-22H2
InChIKeyOVHYQOZHBHMERU-UHFFFAOYSA-N
XLogP5.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
benzyl 4-[[[(1R,2S)-2-(2-acetylphenyl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 142749612
2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine
CID 137428309
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
(1-methylpiperidin-4-yl)methyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422455
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
trans-(1R,2S)-2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropan-1-amine
CID 137422519
trans-(1R,2S)-2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-(1-phenylethyl)cyclopropan-1-amine
CID 138734639
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
1-(benzenesulfonyl)-5-[2-[2-(oxan-4-yl)ethyl]cyclopropyl]-2,3-dihydroindole
CID 159132261
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 130453631) is benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is OVHYQOZHBHMERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c32-31(14-17-34(18-15-31)30(36)39-21-23-7-3-1-4-8-23)22-33-28-20-27(28)24-11-12-29-25(19-24)13-16-35(29)40(37,38)26-9-5-2-6-10-26/h1-12,19,27-28,33H,13-18,20-22H2.
What are the key properties of benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 130453631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).