methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

C26H23FN2O2 — CID 158495316

IUPACmethyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cc2ccn(Cc3ccccc3)c2cc1F
InChIInChI=1S/C26H23FN2O2/c1-31-26(30)22-12-21(18-7-8-18)15-28-24(22)13-20-11-19-9-10-29(25(19)14-23(20)27)16-17-5-3-2-4-6-17/h2-6,9-12,14-15,18H,7-8,13,16H2,1H3
InChIKeyXVATWMMJFRYTTJ-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.48
Rot. Bonds6

About methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 158495316) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID158495316
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Namemethyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cc2ccn(Cc3ccccc3)c2cc1F
InChIInChI=1S/C26H23FN2O2/c1-31-26(30)22-12-21(18-7-8-18)15-28-24(22)13-20-11-19-9-10-29(25(19)14-23(20)27)16-17-5-3-2-4-6-17/h2-6,9-12,14-15,18H,7-8,13,16H2,1H3
InChIKeyXVATWMMJFRYTTJ-UHFFFAOYSA-N
XLogP5.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Indocate
CID 65776
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
5-(methoxymethyl)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768508
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2-[3-Cyano-1-(cyclopropylmethyl)indol-5-yl]pyridine-4-carboxylic acid
CID 51353128
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
1-Cyclohexyl-2-phenylindolizine-6-carboxylic acid
CID 16072892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (CID 158495316) is methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1cc2ccn(Cc3ccccc3)c2cc1F.
What is the InChIKey of methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is XVATWMMJFRYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-31-26(30)22-12-21(18-7-8-18)15-28-24(22)13-20-11-19-9-10-29(25(19)14-23(20)27)16-17-5-3-2-4-6-17/h2-6,9-12,14-15,18H,7-8,13,16H2,1H3.
What are the key properties of methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 158495316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).