2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate

C96H85F4N7O12 — CID 91299398

IUPAC2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)CC3.COC(=O)c1cc2c3c(ccc2[nH]1)NCC3.COc1ccc(C(NCC(=O)O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCC(=O)Oc2c(F)c(F)cc(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H31N3O4.C28H21F4NO3.C22H21NO3.C12H12N2O2/c1-40-26-15-13-25(14-16-26)34(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-22-32(38)37-20-19-27-28-21-30(33(39)41-2)36-29(28)17-18-31(27)37;1-35-21-14-12-20(13-15-21)28(18-8-4-2-5-9-18,19-10-6-3-7-11-19)33-17-24(34)36-27-25(31)22(29)16-23(30)26(27)32;1-26-20-14-12-19(13-15-20)22(23-16-21(24)25,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12(15)11-6-8-7-4-5-13-9(7)2-3-10(8)14-11/h3-18,21,35-36H,19-20,22H2,1-2H3;2-16,33H,17H2,1H3;2-15,23H,16H2,1H3,(H,24,25);2-3,6,13-14H,4-5H2,1H3
InChIKeyOKSRBLKLTXHRNZ-UHFFFAOYSA-N
MW1604.76 g/mol
LogP16.76
Rot. Bonds24

About 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate

2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate (PubChem CID 91299398) has the molecular formula C96H85F4N7O12 and a molecular weight of 1604.76 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate
PubChem CID91299398
Molecular FormulaC96H85F4N7O12
Molecular Weight1604.76 g/mol
Exact Mass1603.62
IUPAC Name2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)CC3.COC(=O)c1cc2c3c(ccc2[nH]1)NCC3.COc1ccc(C(NCC(=O)O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCC(=O)Oc2c(F)c(F)cc(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H31N3O4.C28H21F4NO3.C22H21NO3.C12H12N2O2/c1-40-26-15-13-25(14-16-26)34(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-22-32(38)37-20-19-27-28-21-30(33(39)41-2)36-29(28)17-18-31(27)37;1-35-21-14-12-20(13-15-21)28(18-8-4-2-5-9-18,19-10-6-3-7-11-19)33-17-24(34)36-27-25(31)22(29)16-23(30)26(27)32;1-26-20-14-12-19(13-15-20)22(23-16-21(24)25,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12(15)11-6-8-7-4-5-13-9(7)2-3-10(8)14-11/h3-18,21,35-36H,19-20,22H2,1-2H3;2-16,33H,17H2,1H3;2-15,23H,16H2,1H3,(H,24,25);2-3,6,13-14H,4-5H2,1H3
InChIKeyOKSRBLKLTXHRNZ-UHFFFAOYSA-N
XLogP16.76
TPSA243.90 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001604.76
LogP ≤ 516.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3-[[4-(6,7-difluoro-2-methyl-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555420
(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 163202210
(2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5lambda5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 11949826
(2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480265
(2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480268
2,3,5,6-Tetrafluorophenyl 3-(tert-butyloxycarbonyl)-1,2-dihydro-3H-pyrrolo[3,2-e]indole-7-carboxylate
CID 15480270
(2,3,5,6-tetrafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480272
[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 20605772
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20605774
[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20605777
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 22314711
(2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[4-[N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]butanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 22725947

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate?
The IUPAC name of 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate (CID 91299398) is 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate.
What is the SMILES notation for 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate?
The canonical SMILES for 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate is COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)CC3.COC(=O)c1cc2c3c(ccc2[nH]1)NCC3.COc1ccc(C(NCC(=O)O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCC(=O)Oc2c(F)c(F)cc(F)c2F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate?
The InChIKey is OKSRBLKLTXHRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4.C28H21F4NO3.C22H21NO3.C12H12N2O2/c1-40-26-15-13-25(14-16-26)34(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-22-32(38)37-20-19-27-28-21-30(33(39)41-2)36-29(28)17-18-31(27)37;1-35-21-14-12-20(13-15-21)28(18-8-4-2-5-9-18,19-10-6-3-7-11-19)33-17-24(34)36-27-25(31)22(29)16-23(30)26(27)32;1-26-20-14-12-19(13-15-20)22(23-16-21(24)25,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12(15)11-6-8-7-4-5-13-9(7)2-3-10(8)14-11/h3-18,21,35-36H,19-20,22H2,1-2H3;2-16,33H,17H2,1H3;2-15,23H,16H2,1H3,(H,24,25);2-3,6,13-14H,4-5H2,1H3.
What are the key properties of 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate?
2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate has a molecular weight of 1604.76 g/mol, XLogP of 16.76, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetic acid;methyl 6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;methyl 3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate;(2,3,5,6-tetrafluorophenyl) 2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetate is sourced from PubChem (CID 91299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).