1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate

C34H28F6N4O7S2 — CID 160573421

IUPAC1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ccc12
InChIInChI=1S/C17H13F3N2O3S.C9H10N2.C8H5F3O4S/c1-25-16(24)14-11(17(18,19)20)7-13(26-14)15(23)22-8-9-3-2-4-12-10(9)5-6-21-12;10-6-7-2-1-3-9-8(7)4-5-11-9;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2-7,21H,8H2,1H3,(H,22,23);1-5,11H,6,10H2;2H,1H3,(H,12,13)
InChIKeyRAVHVMNDGCDIHN-UHFFFAOYSA-N
MW782.74 g/mol
LogP7.84
Rot. Bonds7

About 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate

1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 160573421) has the molecular formula C34H28F6N4O7S2 and a molecular weight of 782.74 g/mol. Its IUPAC name is 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID160573421
Molecular FormulaC34H28F6N4O7S2
Molecular Weight782.74 g/mol
Exact Mass782.13
IUPAC Name1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ccc12
InChIInChI=1S/C17H13F3N2O3S.C9H10N2.C8H5F3O4S/c1-25-16(24)14-11(17(18,19)20)7-13(26-14)15(23)22-8-9-3-2-4-12-10(9)5-6-21-12;10-6-7-2-1-3-9-8(7)4-5-11-9;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2-7,21H,8H2,1H3,(H,22,23);1-5,11H,6,10H2;2H,1H3,(H,12,13)
InChIKeyRAVHVMNDGCDIHN-UHFFFAOYSA-N
XLogP7.84
TPSA176.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 57.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-2-({5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid
CID 60202699
2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68226708
5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carboxylic acid
CID 68226796
5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carboxylic acid methyl ester
CID 68226931
2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 123585820
Methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate
CID 134521976
(2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158053847
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 158736003
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159380769
5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159418257
5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159454313
5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159480342

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (CID 160573421) is 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ccc12.
What is the InChIKey of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is RAVHVMNDGCDIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S.C9H10N2.C8H5F3O4S/c1-25-16(24)14-11(17(18,19)20)7-13(26-14)15(23)22-8-9-3-2-4-12-10(9)5-6-21-12;10-6-7-2-1-3-9-8(7)4-5-11-9;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2-7,21H,8H2,1H3,(H,22,23);1-5,11H,6,10H2;2H,1H3,(H,12,13).
What are the key properties of 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 782.74 g/mol, XLogP of 7.84, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 160573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).