methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

C39H36Br2N4O4 — CID 158582016

IUPACmethyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]cc(Br)c2c1.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(Br)cn2C
InChIInChI=1S/C20H19BrN2O2.C19H17BrN2O2/c1-23-11-17(21)15-7-12(3-6-19(15)23)8-18-16(20(24)25-2)9-14(10-22-18)13-4-5-13;1-24-19(23)15-8-13(12-3-4-12)9-21-18(15)7-11-2-5-17-14(6-11)16(20)10-22-17/h3,6-7,9-11,13H,4-5,8H2,1-2H3;2,5-6,8-10,12,22H,3-4,7H2,1H3
InChIKeyHTJDILLTFJWQGC-UHFFFAOYSA-N
MW784.55 g/mol
LogP9.17
Rot. Bonds8

About methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 158582016) has the molecular formula C39H36Br2N4O4 and a molecular weight of 784.55 g/mol. Its IUPAC name is methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID158582016
Molecular FormulaC39H36Br2N4O4
Molecular Weight784.55 g/mol
Exact Mass782.11
IUPAC Namemethyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]cc(Br)c2c1.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(Br)cn2C
InChIInChI=1S/C20H19BrN2O2.C19H17BrN2O2/c1-23-11-17(21)15-7-12(3-6-19(15)23)8-18-16(20(24)25-2)9-14(10-22-18)13-4-5-13;1-24-19(23)15-8-13(12-3-4-12)9-21-18(15)7-11-2-5-17-14(6-11)16(20)10-22-17/h3,6-7,9-11,13H,4-5,8H2,1-2H3;2,5-6,8-10,12,22H,3-4,7H2,1H3
InChIKeyHTJDILLTFJWQGC-UHFFFAOYSA-N
XLogP9.17
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.55
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
CID 157054014
3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 161330921
methyl 5-cyclopropyl-2-[[1-(2-methylpropyl)indazol-5-yl]methyl]pyridine-3-carboxylate
CID 159559582
5-cyclopropyl-2-[[3-(2-methoxyphenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylic acid
CID 159437384
methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane
CID 144618921
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
methyl 5-cyclopropyl-2-[(1-ethyl-2-phenylindol-5-yl)methyl]pyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(2-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 158383850
methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
CID 160691384
butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 160659684
5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 161341013
5-cyclopropyl-2-[(1-propan-2-ylindol-5-yl)methyl]pyridine-3-carboxylic acid
CID 157373136
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (CID 158582016) is methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]cc(Br)c2c1.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(Br)cn2C.
What is the InChIKey of methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is HTJDILLTFJWQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2.C19H17BrN2O2/c1-23-11-17(21)15-7-12(3-6-19(15)23)8-18-16(20(24)25-2)9-14(10-22-18)13-4-5-13;1-24-19(23)15-8-13(12-3-4-12)9-21-18(15)7-11-2-5-17-14(6-11)16(20)10-22-17/h3,6-7,9-11,13H,4-5,8H2,1-2H3;2,5-6,8-10,12,22H,3-4,7H2,1H3.
What are the key properties of methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 784.55 g/mol, XLogP of 9.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 158582016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).