methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H29F3N2O4 — CID 58306762

IUPACmethyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4oc5ccccc5c4C)c23)CC1
InChIInChI=1S/C29H29F3N2O4/c1-17-22-5-3-4-6-24(22)38-25(17)16-34-12-11-20-13-21(29(30,31)32)14-23(26(20)34)27(35)33-15-18-7-9-19(10-8-18)28(36)37-2/h3-6,11-14,18-19H,7-10,15-16H2,1-2H3,(H,33,35)
InChIKeyGFVHQWNGFLNLCQ-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.47
Rot. Bonds6

About methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306762) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306762
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Namemethyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4oc5ccccc5c4C)c23)CC1
InChIInChI=1S/C29H29F3N2O4/c1-17-22-5-3-4-6-24(22)38-25(17)16-34-12-11-20-13-21(29(30,31)32)14-23(26(20)34)27(35)33-15-18-7-9-19(10-8-18)28(36)37-2/h3-6,11-14,18-19H,7-10,15-16H2,1-2H3,(H,33,35)
InChIKeyGFVHQWNGFLNLCQ-UHFFFAOYSA-N
XLogP6.47
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

FXIa-IN-7
CID 146672980
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indole-2,3-dione
CID 23647542
5-[2-[2-(2-Ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123387804
2-phenoxybenzoyltryptophan derivative, R3C2
CID 44176151
2-phenoxybenzoyltryptophan derivative, R3C3
CID 44176152
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
N-(1-adamantyl)-2-[5-(furan-2-yl)-1-pentylindol-3-yl]-2-oxoacetamide
CID 60155101
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
N-Furan-2-ylmethyl-2-(3-propionyl-indol-1-yl)-acetamide
CID 955329
4-[[5-(Cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10364832
5-(1-benzofuran-2-yl)-1H-indole-7-carboxamide
CID 11323357
6-[(2,5-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774150

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306762) is methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4oc5ccccc5c4C)c23)CC1.
What is the InChIKey of methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is GFVHQWNGFLNLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-17-22-5-3-4-6-24(22)38-25(17)16-34-12-11-20-13-21(29(30,31)32)14-23(26(20)34)27(35)33-15-18-7-9-19(10-8-18)28(36)37-2/h3-6,11-14,18-19H,7-10,15-16H2,1-2H3,(H,33,35).
What are the key properties of methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 526.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).