tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate

C23H25ClN2O2 — CID 141367619

IUPACtert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc4cc[nH]c4cc3Cl)cc2)C1
InChIInChI=1S/C23H25ClN2O2/c1-23(2,3)28-22(27)26-11-9-18(14-26)15-4-6-16(7-5-15)19-12-17-8-10-25-21(17)13-20(19)24/h4-8,10,12-13,18,25H,9,11,14H2,1-3H3
InChIKeyVHMOTIVHNPFQIH-UHFFFAOYSA-N
MW396.92 g/mol
LogP6.21
Rot. Bonds2

About tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 141367619) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID141367619
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Nametert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc4cc[nH]c4cc3Cl)cc2)C1
InChIInChI=1S/C23H25ClN2O2/c1-23(2,3)28-22(27)26-11-9-18(14-26)15-4-6-16(7-5-15)19-12-17-8-10-25-21(17)13-20(19)24/h4-8,10,12-13,18,25H,9,11,14H2,1-3H3
InChIKeyVHMOTIVHNPFQIH-UHFFFAOYSA-N
XLogP6.21
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate (CID 141367619) is tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc4cc[nH]c4cc3Cl)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is VHMOTIVHNPFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-23(2,3)28-22(27)26-11-9-18(14-26)15-4-6-16(7-5-15)19-12-17-8-10-25-21(17)13-20(19)24/h4-8,10,12-13,18,25H,9,11,14H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141367619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).