benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C27H23FN2O2 — CID 10582641

IUPACbenzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2c(-c3ccccc3)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C27H23FN2O2/c28-22-11-12-24-23(17-22)25(26(29-24)21-9-5-2-6-10-21)20-13-15-30(16-14-20)27(31)32-18-19-7-3-1-4-8-19/h1-13,17,29H,14-16,18H2
InChIKeyQCOFAHZEMYEQMO-UHFFFAOYSA-N
MW426.49 g/mol
LogP6.40
Rot. Bonds4

About benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10582641) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10582641
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Namebenzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2c(-c3ccccc3)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C27H23FN2O2/c28-22-11-12-24-23(17-22)25(26(29-24)21-9-5-2-6-10-21)20-13-15-30(16-14-20)27(31)32-18-19-7-3-1-4-8-19/h1-13,17,29H,14-16,18H2
InChIKeyQCOFAHZEMYEQMO-UHFFFAOYSA-N
XLogP6.40
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
ethyl 4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 6622349
benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118131310
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481610
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
2-(5-fluoro-2-phenyl-1H-indol-3-yl)acetamide
CID 152609120
benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143841789

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10582641) is benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=C(c2c(-c3ccccc3)[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QCOFAHZEMYEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c28-22-11-12-24-23(17-22)25(26(29-24)21-9-5-2-6-10-21)20-13-15-30(16-14-20)27(31)32-18-19-7-3-1-4-8-19/h1-13,17,29H,14-16,18H2.
What are the key properties of benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10582641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).