1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate

C104H88BrF10N5O17 — CID 165086420

IUPAC1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate
SMILESC=C(C)c1cn(-c2cccc(OC(F)F)c2)c2ccc(C(=O)OC)cc12.CC(C)c1cn(-c2cccc(OC(F)F)c2)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)C=CC2.COC(=O)c1ccc2c(c1)c(Br)cn2-c1cccc(OC(F)F)c1.COC(=O)c1ccc2c(c1)c(C(C)C)cn2-c1cccc(OC(F)F)c1.COC(=O)c1ccc2c(ccn2-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C20H19F2NO3.C20H17F2NO3.C19H17F2NO3.C17H12BrF2NO3.C17H13F2NO3.C11H10O2/c2*1-12(2)17-11-23(14-5-4-6-15(10-14)26-20(21)22)18-8-7-13(9-16(17)18)19(24)25-3;1-11(2)16-10-22(13-4-3-5-14(9-13)25-19(20)21)17-7-6-12(18(23)24)8-15(16)17;1-23-16(22)10-5-6-15-13(7-10)14(18)9-21(15)11-3-2-4-12(8-11)24-17(19)20;1-22-16(21)12-5-6-15-11(9-12)7-8-20(15)13-3-2-4-14(10-13)23-17(18)19;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10/h4-12,20H,1-3H3;4-11,20H,1H2,2-3H3;3-11,19H,1-2H3,(H,23,24);2-9,17H,1H3;2-10,17H,1H3;2,4-7H,3H2,1H3
InChIKeyVZDTZKHUUUANQB-UHFFFAOYSA-N
MW1949.75 g/mol
LogP26.09
Rot. Bonds24

About 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate

1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate (PubChem CID 165086420) has the molecular formula C104H88BrF10N5O17 and a molecular weight of 1949.75 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate
PubChem CID165086420
Molecular FormulaC104H88BrF10N5O17
Molecular Weight1949.75 g/mol
Exact Mass1947.52
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate
SMILESC=C(C)c1cn(-c2cccc(OC(F)F)c2)c2ccc(C(=O)OC)cc12.CC(C)c1cn(-c2cccc(OC(F)F)c2)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)C=CC2.COC(=O)c1ccc2c(c1)c(Br)cn2-c1cccc(OC(F)F)c1.COC(=O)c1ccc2c(c1)c(C(C)C)cn2-c1cccc(OC(F)F)c1.COC(=O)c1ccc2c(ccn2-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C20H19F2NO3.C20H17F2NO3.C19H17F2NO3.C17H12BrF2NO3.C17H13F2NO3.C11H10O2/c2*1-12(2)17-11-23(14-5-4-6-15(10-14)26-20(21)22)18-8-7-13(9-16(17)18)19(24)25-3;1-11(2)16-10-22(13-4-3-5-14(9-13)25-19(20)21)17-7-6-12(18(23)24)8-15(16)17;1-23-16(22)10-5-6-15-13(7-10)14(18)9-21(15)11-3-2-4-12(8-11)24-17(19)20;1-22-16(21)12-5-6-15-11(9-12)7-8-20(15)13-3-2-4-14(10-13)23-17(18)19;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10/h4-12,20H,1-3H3;4-11,20H,1H2,2-3H3;3-11,19H,1-2H3,(H,23,24);2-9,17H,1H3;2-10,17H,1H3;2,4-7H,3H2,1H3
InChIKeyVZDTZKHUUUANQB-UHFFFAOYSA-N
XLogP26.09
TPSA239.60 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.75
LogP ≤ 526.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163662845
CID 163662845
CID 87600334
CID 87600334
CID 157275312
CID 157275312
CID 157710840
CID 157710840
CID 158053128
CID 158053128
CID 158122260
CID 158122260
CID 159210402
CID 159210402
CID 159228066
CID 159228066
CID 159287108
CID 159287108
CID 160088405
CID 160088405
CID 160364738
CID 160364738
CID 160796443
CID 160796443

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate (CID 165086420) is 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate is C=C(C)c1cn(-c2cccc(OC(F)F)c2)c2ccc(C(=O)OC)cc12.CC(C)c1cn(-c2cccc(OC(F)F)c2)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)C=CC2.COC(=O)c1ccc2c(c1)c(Br)cn2-c1cccc(OC(F)F)c1.COC(=O)c1ccc2c(c1)c(C(C)C)cn2-c1cccc(OC(F)F)c1.COC(=O)c1ccc2c(ccn2-c2cccc(OC(F)F)c2)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate?
The InChIKey is VZDTZKHUUUANQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3.C20H17F2NO3.C19H17F2NO3.C17H12BrF2NO3.C17H13F2NO3.C11H10O2/c2*1-12(2)17-11-23(14-5-4-6-15(10-14)26-20(21)22)18-8-7-13(9-16(17)18)19(24)25-3;1-11(2)16-10-22(13-4-3-5-14(9-13)25-19(20)21)17-7-6-12(18(23)24)8-15(16)17;1-23-16(22)10-5-6-15-13(7-10)14(18)9-21(15)11-3-2-4-12(8-11)24-17(19)20;1-22-16(21)12-5-6-15-11(9-12)7-8-20(15)13-3-2-4-14(10-13)23-17(18)19;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10/h4-12,20H,1-3H3;4-11,20H,1H2,2-3H3;3-11,19H,1-2H3,(H,23,24);2-9,17H,1H3;2-10,17H,1H3;2,4-7H,3H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate?
1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate has a molecular weight of 1949.75 g/mol, XLogP of 26.09, 24 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylic acid;methyl 3-bromo-1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-propan-2-ylindole-5-carboxylate;methyl 1-[3-(difluoromethoxy)phenyl]-3-prop-1-en-2-ylindole-5-carboxylate;methyl 1H-indene-5-carboxylate is sourced from PubChem (CID 165086420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).