6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate

C59H67Cl4N5O15 — CID 158048750

IUPAC6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc2cc(C)[nH]c2cc1Cl.COC(=O)c1ccc(N)cc1Cl.COC(=O)c1ccc(NC(C)C(OC)OC)cc1Cl.COC(=O)c1ccc2[nH]c(C)cc2c1C.COC(OC)C(C)=O.Cc1cc2cc(C(=O)O)c(Cl)cc2[nH]1
InChIInChI=1S/C13H18ClNO4.C12H13NO2.C11H10ClNO2.C10H8ClNO2.C8H8ClNO2.C5H10O3/c1-8(13(18-3)19-4)15-9-5-6-10(11(14)7-9)12(16)17-2;1-7-6-10-8(2)9(12(14)15-3)4-5-11(10)13-7;1-6-3-7-4-8(11(14)15-2)9(12)5-10(7)13-6;1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5;1-12-8(11)6-3-2-5(10)4-7(6)9;1-4(6)5(7-2)8-3/h5-8,13,15H,1-4H3;4-6,13H,1-3H3;3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14);2-4H,10H2,1H3;5H,1-3H3
InChIKeyFJFNINFDZMQPOW-UHFFFAOYSA-N
MW1228.02 g/mol
LogP12.76
Rot. Bonds13

About 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate

6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate (PubChem CID 158048750) has the molecular formula C59H67Cl4N5O15 and a molecular weight of 1228.02 g/mol. Its IUPAC name is 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate
PubChem CID158048750
Molecular FormulaC59H67Cl4N5O15
Molecular Weight1228.02 g/mol
Exact Mass1225.34
IUPAC Name6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc2cc(C)[nH]c2cc1Cl.COC(=O)c1ccc(N)cc1Cl.COC(=O)c1ccc(NC(C)C(OC)OC)cc1Cl.COC(=O)c1ccc2[nH]c(C)cc2c1C.COC(OC)C(C)=O.Cc1cc2cc(C(=O)O)c(Cl)cc2[nH]1
InChIInChI=1S/C13H18ClNO4.C12H13NO2.C11H10ClNO2.C10H8ClNO2.C8H8ClNO2.C5H10O3/c1-8(13(18-3)19-4)15-9-5-6-10(11(14)7-9)12(16)17-2;1-7-6-10-8(2)9(12(14)15-3)4-5-11(10)13-7;1-6-3-7-4-8(11(14)15-2)9(12)5-10(7)13-6;1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5;1-12-8(11)6-3-2-5(10)4-7(6)9;1-4(6)5(7-2)8-3/h5-8,13,15H,1-4H3;4-6,13H,1-3H3;3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14);2-4H,10H2,1H3;5H,1-3H3
InChIKeyFJFNINFDZMQPOW-UHFFFAOYSA-N
XLogP12.76
TPSA281.91 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001228.02
LogP ≤ 512.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate (CID 158048750) is 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate is COC(=O)c1cc2cc(C)[nH]c2cc1Cl.COC(=O)c1ccc(N)cc1Cl.COC(=O)c1ccc(NC(C)C(OC)OC)cc1Cl.COC(=O)c1ccc2[nH]c(C)cc2c1C.COC(OC)C(C)=O.Cc1cc2cc(C(=O)O)c(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate?
The InChIKey is FJFNINFDZMQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4.C12H13NO2.C11H10ClNO2.C10H8ClNO2.C8H8ClNO2.C5H10O3/c1-8(13(18-3)19-4)15-9-5-6-10(11(14)7-9)12(16)17-2;1-7-6-10-8(2)9(12(14)15-3)4-5-11(10)13-7;1-6-3-7-4-8(11(14)15-2)9(12)5-10(7)13-6;1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5;1-12-8(11)6-3-2-5(10)4-7(6)9;1-4(6)5(7-2)8-3/h5-8,13,15H,1-4H3;4-6,13H,1-3H3;3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14);2-4H,10H2,1H3;5H,1-3H3.
What are the key properties of 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate?
6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate has a molecular weight of 1228.02 g/mol, XLogP of 12.76, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1H-indole-5-carboxylic acid;1,1-dimethoxypropan-2-one;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzoate;methyl 6-chloro-2-methyl-1H-indole-5-carboxylate;methyl 2,4-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 158048750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).