3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride

C57H52Cl3N5O6 — CID 158474885

IUPAC3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride
SMILESCc1cc(CCC(=O)O)cc(C)c1-c1cc2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2[nH]1.Cl.O=C(O)CCc1cc(Cl)c(-c2cc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C30H32N2O3.C27H19Cl2N3O3.ClH/c1-18-14-20(6-13-27(33)34)15-19(2)28(18)26-16-21-7-8-22(17-25(21)32-26)29(35)31-24-11-9-23(10-12-24)30(3,4)5;28-19-11-15(5-10-25(33)34)12-20(29)26(19)23-13-17-6-7-18(14-22(17)30-23)27(35)32-24-9-8-16-3-1-2-4-21(16)31-24;/h7-12,14-17,32H,6,13H2,1-5H3,(H,31,35)(H,33,34);1-4,6-9,11-14,30H,5,10H2,(H,33,34)(H,31,32,35);1H
InChIKeyKQCMOYLQCFIJBK-UHFFFAOYSA-N
MW1009.43 g/mol
LogP14.40
Rot. Bonds12

About 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride

3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 158474885) has the molecular formula C57H52Cl3N5O6 and a molecular weight of 1009.43 g/mol. Its IUPAC name is 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride
PubChem CID158474885
Molecular FormulaC57H52Cl3N5O6
Molecular Weight1009.43 g/mol
Exact Mass1007.30
IUPAC Name3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride
SMILESCc1cc(CCC(=O)O)cc(C)c1-c1cc2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2[nH]1.Cl.O=C(O)CCc1cc(Cl)c(-c2cc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C30H32N2O3.C27H19Cl2N3O3.ClH/c1-18-14-20(6-13-27(33)34)15-19(2)28(18)26-16-21-7-8-22(17-25(21)32-26)29(35)31-24-11-9-23(10-12-24)30(3,4)5;28-19-11-15(5-10-25(33)34)12-20(29)26(19)23-13-17-6-7-18(14-22(17)30-23)27(35)32-24-9-8-16-3-1-2-4-21(16)31-24;/h7-12,14-17,32H,6,13H2,1-5H3,(H,31,35)(H,33,34);1-4,6-9,11-14,30H,5,10H2,(H,33,34)(H,31,32,35);1H
InChIKeyKQCMOYLQCFIJBK-UHFFFAOYSA-N
XLogP14.40
TPSA177.27 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.43
LogP ≤ 514.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride with MolForge

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Related Compounds

2-(2,6-dichlorophenyl)-N-[6-(trifluoromethyl)-3-pyridinyl]-1H-indole-6-carboxamide;2-(2,6-dimethylphenyl)-N-quinolin-2-yl-1H-indole-6-carboxamide
CID 158464237
9-(2,6-dichlorophenyl)-7-methyl-N-quinolin-2-yl-1H-azonine-4-carboxamide
CID 143659609
2-(2,6-dichlorophenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 66965626
2-(2,6-dichloro-4-methoxyphenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 173123224
N-(4-tert-butylphenyl)-2-(2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965561
N-quinolin-2-ylnaphthalene-2-carboxamide
CID 46811579
methyl 2-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]acetate
CID 66965705
N-quinolin-2-yl-1H-indole-5-carboxamide
CID 134151071
N-[3-(quinolin-2-ylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 91266740
N-(4-tert-butylphenyl)-4-quinolin-3-ylbenzamide
CID 58639670
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
CID 120528328
2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid
CID 66965549

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride (CID 158474885) is 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride is Cc1cc(CCC(=O)O)cc(C)c1-c1cc2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2[nH]1.Cl.O=C(O)CCc1cc(Cl)c(-c2cc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(Cl)c1.
What is the InChIKey of 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is KQCMOYLQCFIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3.C27H19Cl2N3O3.ClH/c1-18-14-20(6-13-27(33)34)15-19(2)28(18)26-16-21-7-8-22(17-25(21)32-26)29(35)31-24-11-9-23(10-12-24)30(3,4)5;28-19-11-15(5-10-25(33)34)12-20(29)26(19)23-13-17-6-7-18(14-22(17)30-23)27(35)32-24-9-8-16-3-1-2-4-21(16)31-24;/h7-12,14-17,32H,6,13H2,1-5H3,(H,31,35)(H,33,34);1-4,6-9,11-14,30H,5,10H2,(H,33,34)(H,31,32,35);1H.
What are the key properties of 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 1009.43 g/mol, XLogP of 14.40, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(4-tert-butylphenyl)carbamoyl]-1H-indol-2-yl]-3,5-dimethylphenyl]propanoic acid;3-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-indol-2-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 158474885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).