N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C31H29F6N3O4 — CID 42706077

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(CCN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C31H29F6N3O4/c1-40(11-10-18-8-9-26(43-2)27(12-18)44-3)29(42)25(15-20-17-38-24-7-5-4-6-23(20)24)39-28(41)19-13-21(30(32,33)34)16-22(14-19)31(35,36)37/h4-9,12-14,16-17,25,38H,10-11,15H2,1-3H3,(H,39,41)
InChIKeyQUICECICNOLIDU-UHFFFAOYSA-N
MW621.58 g/mol
LogP6.26
Rot. Bonds10

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 42706077) has the molecular formula C31H29F6N3O4 and a molecular weight of 621.58 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID42706077
Molecular FormulaC31H29F6N3O4
Molecular Weight621.58 g/mol
Exact Mass621.21
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(CCN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C31H29F6N3O4/c1-40(11-10-18-8-9-26(43-2)27(12-18)44-3)29(42)25(15-20-17-38-24-7-5-4-6-23(20)24)39-28(41)19-13-21(30(32,33)34)16-22(14-19)31(35,36)37/h4-9,12-14,16-17,25,38H,10-11,15H2,1-3H3,(H,39,41)
InChIKeyQUICECICNOLIDU-UHFFFAOYSA-N
XLogP6.26
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 46122422
benzyl N-[(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24547965
2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
CID 22905854
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1H-indazole-3-carboxamide
CID 26826397
N-[1-(1H-indol-3-yl)-5-oxo-5-(2-phenylethylamino)pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 142626894
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707376
N-[3-(1H-indol-3-yl)-1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55550324
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87849413
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 42706077) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc(CCN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QUICECICNOLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O4/c1-40(11-10-18-8-9-26(43-2)27(12-18)44-3)29(42)25(15-20-17-38-24-7-5-4-6-23(20)24)39-28(41)19-13-21(30(32,33)34)16-22(14-19)31(35,36)37/h4-9,12-14,16-17,25,38H,10-11,15H2,1-3H3,(H,39,41).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 621.58 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 42706077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).