N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide

C33H40FN5O3 — CID 142898590

IUPACN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)CCc1c[nH]c2ccccc12.NC(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25N3O.C12H15FN2O2/c1-15-8-9-16(14-24(2)3)12-20(15)23-21(25)11-10-17-13-22-19-7-5-4-6-18(17)19;13-9-1-3-10(4-2-9)17-11-5-7-15(8-6-11)12(14)16/h4-9,12-13,22H,10-11,14H2,1-3H3,(H,23,25);1-4,11H,5-8H2,(H2,14,16)
InChIKeyCHGQUCAUOYTZJI-UHFFFAOYSA-N
MW573.71 g/mol
LogP5.86
Rot. Bonds8

About N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide (PubChem CID 142898590) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide
PubChem CID142898590
Molecular FormulaC33H40FN5O3
Molecular Weight573.71 g/mol
Exact Mass573.31
IUPAC NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)CCc1c[nH]c2ccccc12.NC(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25N3O.C12H15FN2O2/c1-15-8-9-16(14-24(2)3)12-20(15)23-21(25)11-10-17-13-22-19-7-5-4-6-18(17)19;13-9-1-3-10(4-2-9)17-11-5-7-15(8-6-11)12(14)16/h4-9,12-13,22H,10-11,14H2,1-3H3,(H,23,25);1-4,11H,5-8H2,(H2,14,16)
InChIKeyCHGQUCAUOYTZJI-UHFFFAOYSA-N
XLogP5.86
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58723892
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46981333
N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58723675
N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58724072
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 26447481
N-(3,5-difluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 27906978
2-[3-(1H-indol-3-yl)propanoylamino]benzamide
CID 17415976
N-(2-chloro-4-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 7926669
N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]benzamide
CID 2470313
N-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide
CID 126778104
N-(5-fluoro-2-methylphenyl)-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7640132
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide (CID 142898590) is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide is Cc1ccc(CN(C)C)cc1NC(=O)CCc1c[nH]c2ccccc12.NC(=O)N1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide?
The InChIKey is CHGQUCAUOYTZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.C12H15FN2O2/c1-15-8-9-16(14-24(2)3)12-20(15)23-21(25)11-10-17-13-22-19-7-5-4-6-18(17)19;13-9-1-3-10(4-2-9)17-11-5-7-15(8-6-11)12(14)16/h4-9,12-13,22H,10-11,14H2,1-3H3,(H,23,25);1-4,11H,5-8H2,(H2,14,16).
What are the key properties of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide?
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide has a molecular weight of 573.71 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-(1H-indol-3-yl)propanamide;4-(4-fluorophenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 142898590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).