3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide

C26H22ClF2N3O3 — CID 166398241

IUPAC3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C26H22ClF2N3O3/c1-30-26(34)23(12-17-13-31-22-5-3-2-4-18(17)22)32-25(33)16-7-9-24(19(27)11-16)35-14-15-6-8-20(28)21(29)10-15/h2-11,13,23,31H,12,14H2,1H3,(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyNLHZCBLZTHUKRM-QHCPKHFHSA-N
MW497.93 g/mol
LogP4.77
Rot. Bonds8

About 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide

3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 166398241) has the molecular formula C26H22ClF2N3O3 and a molecular weight of 497.93 g/mol. Its IUPAC name is 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide
PubChem CID166398241
Molecular FormulaC26H22ClF2N3O3
Molecular Weight497.93 g/mol
Exact Mass497.13
IUPAC Name3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C26H22ClF2N3O3/c1-30-26(34)23(12-17-13-31-22-5-3-2-4-18(17)22)32-25(33)16-7-9-24(19(27)11-16)35-14-15-6-8-20(28)21(29)10-15/h2-11,13,23,31H,12,14H2,1H3,(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyNLHZCBLZTHUKRM-QHCPKHFHSA-N
XLogP4.77
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 11611586
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987786
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 24639140

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide (CID 166398241) is 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is NLHZCBLZTHUKRM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClF2N3O3/c1-30-26(34)23(12-17-13-31-22-5-3-2-4-18(17)22)32-25(33)16-7-9-24(19(27)11-16)35-14-15-6-8-20(28)21(29)10-15/h2-11,13,23,31H,12,14H2,1H3,(H,30,34)(H,32,33)/t23-/m0/s1.
What are the key properties of 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 497.93 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 166398241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).