4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride

C79H75ClF12N4O13 — CID 159728042

IUPAC4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.COC(=O)C1CC2(CC(N)C2)C1.Cl.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.O=C(O)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C27H25F4NO4.C26H23F4NO4.C17H11F4NO3.C9H15NO2.ClH/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31;27-21-6-5-20(22(32)9-16-10-25(11-16)12-17(13-25)24(33)34)23-19(21)7-8-31(23)14-15-1-3-18(4-2-15)35-26(28,29)30;18-14-6-5-13(16(23)24)15-12(14)7-8-22(15)9-10-1-3-11(4-2-10)25-17(19,20)21;1-12-8(11)6-2-9(3-6)4-7(10)5-9;/h2-9,17-18H,10-15H2,1H3;1-8,16-17H,9-14H2,(H,33,34);1-8H,9H2,(H,23,24);6-7H,2-5,10H2,1H3;1H
InChIKeyBZHGBPBOOCBSGA-UHFFFAOYSA-N
MW1551.91 g/mol
LogP17.99
Rot. Bonds19

About 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride

4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride (PubChem CID 159728042) has the molecular formula C79H75ClF12N4O13 and a molecular weight of 1551.91 g/mol. Its IUPAC name is 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride
PubChem CID159728042
Molecular FormulaC79H75ClF12N4O13
Molecular Weight1551.91 g/mol
Exact Mass1550.48
IUPAC Name4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.COC(=O)C1CC2(CC(N)C2)C1.Cl.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.O=C(O)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C27H25F4NO4.C26H23F4NO4.C17H11F4NO3.C9H15NO2.ClH/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31;27-21-6-5-20(22(32)9-16-10-25(11-16)12-17(13-25)24(33)34)23-19(21)7-8-31(23)14-15-1-3-18(4-2-15)35-26(28,29)30;18-14-6-5-13(16(23)24)15-12(14)7-8-22(15)9-10-1-3-11(4-2-10)25-17(19,20)21;1-12-8(11)6-2-9(3-6)4-7(10)5-9;/h2-9,17-18H,10-15H2,1H3;1-8,16-17H,9-14H2,(H,33,34);1-8H,9H2,(H,23,24);6-7H,2-5,10H2,1H3;1H
InChIKeyBZHGBPBOOCBSGA-UHFFFAOYSA-N
XLogP17.99
TPSA229.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.91
LogP ≤ 517.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
CID 157298314
6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159518001
6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 157236120
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
N-cyclohexyl-4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxamide
CID 146206489
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206500
6-[2-[4-methyl-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]pyrrolo[3,2-c]pyridin-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159147904
methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
CID 58306826
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride?
The IUPAC name of 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride (CID 159728042) is 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride is COC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.COC(=O)C1CC2(CC(N)C2)C1.Cl.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.O=C(O)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride?
The InChIKey is BZHGBPBOOCBSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4.C26H23F4NO4.C17H11F4NO3.C9H15NO2.ClH/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31;27-21-6-5-20(22(32)9-16-10-25(11-16)12-17(13-25)24(33)34)23-19(21)7-8-31(23)14-15-1-3-18(4-2-15)35-26(28,29)30;18-14-6-5-13(16(23)24)15-12(14)7-8-22(15)9-10-1-3-11(4-2-10)25-17(19,20)21;1-12-8(11)6-2-9(3-6)4-7(10)5-9;/h2-9,17-18H,10-15H2,1H3;1-8,16-17H,9-14H2,(H,33,34);1-8H,9H2,(H,23,24);6-7H,2-5,10H2,1H3;1H.
What are the key properties of 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride?
4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride has a molecular weight of 1551.91 g/mol, XLogP of 17.99, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 159728042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).