1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid

C77H49F10N5O11 — CID 159228066

IUPAC1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
SMILESCc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)c(F)c(F)c2)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)cc(F)c2)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)ccc2F)c1.O=C(O)c1ccc2c(ccn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F3NO3.C16H13NO2.C15H8F3NO2.2C15H9F2NO2/c17-16(18,19)23-13-4-2-12(3-5-13)20-8-7-10-9-11(15(21)22)1-6-14(10)20;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;16-11-6-10(7-12(17)14(11)18)19-4-3-8-5-9(15(20)21)1-2-13(8)19;16-11-2-3-12(17)14(8-11)18-6-5-9-7-10(15(19)20)1-4-13(9)18;16-11-6-12(17)8-13(7-11)18-4-3-9-5-10(15(19)20)1-2-14(9)18/h1-9H,(H,21,22);2-10H,1H3,(H,18,19);1-7H,(H,20,21);2*1-8H,(H,19,20)
InChIKeyKSNUMGIFJYFTFU-UHFFFAOYSA-N
MW1410.24 g/mol
LogP18.82
Rot. Bonds11

About 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid

1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid (PubChem CID 159228066) has the molecular formula C77H49F10N5O11 and a molecular weight of 1410.24 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
PubChem CID159228066
Molecular FormulaC77H49F10N5O11
Molecular Weight1410.24 g/mol
Exact Mass1409.33
IUPAC Name1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
SMILESCc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)c(F)c(F)c2)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)cc(F)c2)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)ccc2F)c1.O=C(O)c1ccc2c(ccn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F3NO3.C16H13NO2.C15H8F3NO2.2C15H9F2NO2/c17-16(18,19)23-13-4-2-12(3-5-13)20-8-7-10-9-11(15(21)22)1-6-14(10)20;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;16-11-6-10(7-12(17)14(11)18)19-4-3-8-5-9(15(20)21)1-2-13(8)19;16-11-2-3-12(17)14(8-11)18-6-5-9-7-10(15(19)20)1-4-13(9)18;16-11-6-12(17)8-13(7-11)18-4-3-9-5-10(15(19)20)1-2-14(9)18/h1-9H,(H,21,22);2-10H,1H3,(H,18,19);1-7H,(H,20,21);2*1-8H,(H,19,20)
InChIKeyKSNUMGIFJYFTFU-UHFFFAOYSA-N
XLogP18.82
TPSA220.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.24
LogP ≤ 518.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid with MolForge

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Related Compounds

3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid
CID 155532356
3-[[5-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682138
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
CID 90682139
3-[[5-[1-[(4-Methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
CID 90682140
3-[[6-[1-[[4-(2-Fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682152
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]-3-methylindol-1-yl]methyl]benzoic acid
CID 145998982
CID 146000748
CID 146000748
3-[[6-[1-[[3-(Trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155531583
3-[[6-[1-(4-Methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 71592577
1-[4-(Trifluoromethoxy)phenyl]indole-5-carboxylic acid
CID 59626003

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid (CID 159228066) is 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid is Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)c(F)c(F)c2)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)cc(F)c2)c1.O=C(O)c1ccc2c(ccn2-c2cc(F)ccc2F)c1.O=C(O)c1ccc2c(ccn2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid?
The InChIKey is KSNUMGIFJYFTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3.C16H13NO2.C15H8F3NO2.2C15H9F2NO2/c17-16(18,19)23-13-4-2-12(3-5-13)20-8-7-10-9-11(15(21)22)1-6-14(10)20;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;16-11-6-10(7-12(17)14(11)18)19-4-3-8-5-9(15(20)21)1-2-13(8)19;16-11-2-3-12(17)14(8-11)18-6-5-9-7-10(15(19)20)1-4-13(9)18;16-11-6-12(17)8-13(7-11)18-4-3-9-5-10(15(19)20)1-2-14(9)18/h1-9H,(H,21,22);2-10H,1H3,(H,18,19);1-7H,(H,20,21);2*1-8H,(H,19,20).
What are the key properties of 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid?
1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid has a molecular weight of 1410.24 g/mol, XLogP of 18.82, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid is sourced from PubChem (CID 159228066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).