methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate

C40H32Cl2F2N4O5 — CID 157213740

IUPACmethyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)F)c2)c1
InChIInChI=1S/C24H19ClF2N2O3.C16H13ClN2O2/c1-31-23(30)20-12-18(25)13-28-21(20)11-15-5-6-22-17(9-15)7-8-29(22)14-16-3-2-4-19(10-16)32-24(26)27;1-21-16(20)13-8-12(17)9-19-15(13)7-10-2-3-14-11(6-10)4-5-18-14/h2-10,12-13,24H,11,14H2,1H3;2-6,8-9,18H,7H2,1H3
InChIKeyASEHGTHADJGHQG-UHFFFAOYSA-N
MW757.62 g/mol
LogP9.31
Rot. Bonds10

About methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate

methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate (PubChem CID 157213740) has the molecular formula C40H32Cl2F2N4O5 and a molecular weight of 757.62 g/mol. Its IUPAC name is methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
PubChem CID157213740
Molecular FormulaC40H32Cl2F2N4O5
Molecular Weight757.62 g/mol
Exact Mass756.17
IUPAC Namemethyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)F)c2)c1
InChIInChI=1S/C24H19ClF2N2O3.C16H13ClN2O2/c1-31-23(30)20-12-18(25)13-28-21(20)11-15-5-6-22-17(9-15)7-8-29(22)14-16-3-2-4-19(10-16)32-24(26)27;1-21-16(20)13-8-12(17)9-19-15(13)7-10-2-3-14-11(6-10)4-5-18-14/h2-10,12-13,24H,11,14H2,1H3;2-6,8-9,18H,7H2,1H3
InChIKeyASEHGTHADJGHQG-UHFFFAOYSA-N
XLogP9.31
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.62
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]benzamide
CID 44532365
2-[1-Butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 68819339
[2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate
CID 87440453
tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate
CID 118212633
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
CID 118212662
2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
CID 118212710
2-[5-acetamido-1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetyl]amino]-6-methoxypyridin-3-yl]phenyl]methyl]-2-methylindol-3-yl]-N-(2-methoxypyridin-4-yl)-2-oxoacetamide
CID 123620714
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-3-(6-methylquinolin-3-yl)-2,3-dihydrofuro[2,3-b]pyridine-5-carboxamide
CID 124183778
[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid
CID 154298049
[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
CID 157484389
acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 158302874
5-Chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
CID 158911464

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate (CID 157213740) is methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)F)c2)c1.
What is the InChIKey of methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
The InChIKey is ASEHGTHADJGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O3.C16H13ClN2O2/c1-31-23(30)20-12-18(25)13-28-21(20)11-15-5-6-22-17(9-15)7-8-29(22)14-16-3-2-4-19(10-16)32-24(26)27;1-21-16(20)13-8-12(17)9-19-15(13)7-10-2-3-14-11(6-10)4-5-18-14/h2-10,12-13,24H,11,14H2,1H3;2-6,8-9,18H,7H2,1H3.
What are the key properties of methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate has a molecular weight of 757.62 g/mol, XLogP of 9.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[1-[[3-(difluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 157213740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).