5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate

C79H82Cl2N8O5 — CID 157133749

IUPAC5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2ccccc12.COc1ccc2ccn(C)c2c1.COc1cccc2c1ccn2C.Cc1ccc2c(ccn2C)c1.Cc1cccc2c1ccn2C.Cn1ccc2cc(CO)ccc21.Cn1ccc2cc(Cl)ccc21.Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C11H11NO2.3C10H11NO.2C10H11N.2C9H8ClN/c1-12-7-9(11(13)14-2)8-5-3-4-6-10(8)12;1-11-6-5-8-3-4-9(12-2)7-10(8)11;1-11-7-6-8-9(11)4-3-5-10(8)12-2;1-11-5-4-9-6-8(7-12)2-3-10(9)11;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-4-3-5-10-9(8)6-7-11(10)2;1-11-5-4-7-6-8(10)2-3-9(7)11;1-11-5-4-7-2-3-8(10)6-9(7)11/h3-7H,1-2H3;2*3-7H,1-2H3;2-6,12H,7H2,1H3;2*3-7H,1-2H3;2*2-6H,1H3
InChIKeyAJJKKCUXKLDUOS-UHFFFAOYSA-N
MW1294.48 g/mol
LogP18.65
Rot. Bonds4

About 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate

5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate (PubChem CID 157133749) has the molecular formula C79H82Cl2N8O5 and a molecular weight of 1294.48 g/mol. Its IUPAC name is 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate
PubChem CID157133749
Molecular FormulaC79H82Cl2N8O5
Molecular Weight1294.48 g/mol
Exact Mass1292.58
IUPAC Name5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2ccccc12.COc1ccc2ccn(C)c2c1.COc1cccc2c1ccn2C.Cc1ccc2c(ccn2C)c1.Cc1cccc2c1ccn2C.Cn1ccc2cc(CO)ccc21.Cn1ccc2cc(Cl)ccc21.Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C11H11NO2.3C10H11NO.2C10H11N.2C9H8ClN/c1-12-7-9(11(13)14-2)8-5-3-4-6-10(8)12;1-11-6-5-8-3-4-9(12-2)7-10(8)11;1-11-7-6-8-9(11)4-3-5-10(8)12-2;1-11-5-4-9-6-8(7-12)2-3-10(9)11;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-4-3-5-10-9(8)6-7-11(10)2;1-11-5-4-7-6-8(10)2-3-9(7)11;1-11-5-4-7-2-3-8(10)6-9(7)11/h3-7H,1-2H3;2*3-7H,1-2H3;2-6,12H,7H2,1H3;2*3-7H,1-2H3;2*2-6H,1H3
InChIKeyAJJKKCUXKLDUOS-UHFFFAOYSA-N
XLogP18.65
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.48
LogP ≤ 518.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate with MolForge

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Related Compounds

2-[1-[3,5-Bis(trifluoromethyl)benzoyl]-2-methylindol-3-yl]acetic acid;3-(carboxymethyl)-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indole-5-carboxylic acid;1-(3,5-dichlorobenzoyl)indole-3-carboxylic acid;2-[2,5-dimethyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[4-fluoro-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;1-[4-(trifluoromethyl)benzoyl]indole-3-carboxylic acid
CID 157474604
4-[1-(3-Chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 158770595
1-(4-Chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-[3-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159287108
1-(4-Chloro-3-fluorophenyl)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
CID 160364738
3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid;(E)-3-[5-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-cyano-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 160446932
2-[1-Benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 173114463
1-(1-Benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
CID 91319421
3-[4-(7-Carboxy-3-cyclohexyl-18-methoxy-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaen-12-yl)cyclohexyl]-18-chloro-16-[[ethyl(methyl)amino]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 143830796
2-(4-chloro-1H-indol-3-yl)acetic acid;N,N-diethyl-2-(4-methoxy-1H-indol-3-yl)ethanamine;bis(3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol);4-phenylmethoxy-1H-indole-3-carbaldehyde;hydrochloride
CID 157720803
9-tert-butylcarbazole;1-tert-butyl-4-chloroindole;1-tert-butyl-3,3-dimethyl-2H-indole;1-tert-butyl-3-ethyl-2,3-dihydroindole;1-tert-butyl-6-fluoroindole;1-tert-butylindole;1-tert-butyl-3-(2-isocyanopropan-2-yl)indole;1-tert-butyl-4-methoxyindole;1-tert-butyl-5-methoxyindole;1-tert-butyl-2-methyl-2,3-dihydroindole;1-tert-butyl-3-methyl-2,3-dihydroindole;bis(1-tert-butyl-3-methylindole);1-tert-butyl-5-methylindole;1-tert-butylspiro[2H-indole-3,1'-cyclobutane];1-tert-butylspiro[2H-indole-3,1'-cyclohexane];1-tert-butylspiro[2H-indole-3,1'-cyclopentane];1-tert-butylspiro[2H-indole-3,1'-cyclopropane];methyl 1-tert-butylindole-3-carboxylate;methyl 1-tert-butylindole-4-carboxylate
CID 157727865
3-chloro-5-[9,9-dimethyl-7-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)fluoren-3-yl]-N-phenyl-N-(4-phenylphenyl)aniline;3-chloro-5-[12-(3,5-diphenylphenyl)-[1]benzofuro[3,2-a]carbazol-6-yl]-N,N-diphenylaniline;3-chloro-N,N-diphenyl-5-(20-phenyl-9-oxa-5,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14,16,18-nonaen-11-yl)aniline;N-[3-chloro-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)phenyl]-2,5-dimethyl-N,4-diphenylaniline;3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 158017117
1-Tert-butyl-4-chloroindole;1-tert-butyl-6-fluoroindole;1-tert-butylindole;1-tert-butyl-3-(2-isocyanopropan-2-yl)indole;1-tert-butyl-4-methoxyindole;1-tert-butyl-5-methoxyindole;1-tert-butyl-3-methylindole;1-tert-butyl-4-methylindole;1-tert-butyl-5-methylindole;methyl 1-tert-butylindole-3-carboxylate;methyl 1-tert-butylindole-4-carboxylate
CID 161543601

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate?
The IUPAC name of 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate (CID 157133749) is 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate.
What is the SMILES notation for 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate?
The canonical SMILES for 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate is COC(=O)c1cn(C)c2ccccc12.COc1ccc2ccn(C)c2c1.COc1cccc2c1ccn2C.Cc1ccc2c(ccn2C)c1.Cc1cccc2c1ccn2C.Cn1ccc2cc(CO)ccc21.Cn1ccc2cc(Cl)ccc21.Cn1ccc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate?
The InChIKey is AJJKKCUXKLDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.3C10H11NO.2C10H11N.2C9H8ClN/c1-12-7-9(11(13)14-2)8-5-3-4-6-10(8)12;1-11-6-5-8-3-4-9(12-2)7-10(8)11;1-11-7-6-8-9(11)4-3-5-10(8)12-2;1-11-5-4-9-6-8(7-12)2-3-10(9)11;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-4-3-5-10-9(8)6-7-11(10)2;1-11-5-4-7-6-8(10)2-3-9(7)11;1-11-5-4-7-2-3-8(10)6-9(7)11/h3-7H,1-2H3;2*3-7H,1-2H3;2-6,12H,7H2,1H3;2*3-7H,1-2H3;2*2-6H,1H3.
What are the key properties of 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate?
5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate has a molecular weight of 1294.48 g/mol, XLogP of 18.65, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 157133749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).