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

C40H39BrN4O4 — CID 157054014

IUPACmethyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(Br)cn2C.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2C)c1
InChIInChI=1S/C20H19BrN2O2.C20H20N2O2/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;1-22-8-7-15-9-13(3-6-19(15)22)10-18-17(20(23)24-2)11-16(12-21-18)14-4-5-14/h3,6-7,9-11,13H,4-5,8H2,1-2H3;3,6-9,11-12,14H,4-5,10H2,1-2H3
InChIKeyAANNZDSVXWWBSN-UHFFFAOYSA-N
MW719.68 g/mol
LogP8.42
Rot. Bonds8

About 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

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 (PubChem CID 157054014) has the molecular formula C40H39BrN4O4 and a molecular weight of 719.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
PubChem CID157054014
Molecular FormulaC40H39BrN4O4
Molecular Weight719.68 g/mol
Exact Mass718.22
IUPAC Namemethyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(Br)cn2C.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2C)c1
InChIInChI=1S/C20H19BrN2O2.C20H20N2O2/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;1-22-8-7-15-9-13(3-6-19(15)22)10-18-17(20(23)24-2)11-16(12-21-18)14-4-5-14/h3,6-7,9-11,13H,4-5,8H2,1-2H3;3,6-9,11-12,14H,4-5,10H2,1-2H3
InChIKeyAANNZDSVXWWBSN-UHFFFAOYSA-N
XLogP8.42
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.68
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(Br)cn2C.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2C)c1.
What is the InChIKey of 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?
The InChIKey is AANNZDSVXWWBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2.C20H20N2O2/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;1-22-8-7-15-9-13(3-6-19(15)22)10-18-17(20(23)24-2)11-16(12-21-18)14-4-5-14/h3,6-7,9-11,13H,4-5,8H2,1-2H3;3,6-9,11-12,14H,4-5,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 719.68 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157054014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).