N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine

C18H23ClFN3 — CID 171518805

IUPACN-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine
SMILESC=C(NCc1cc2cc(Cl)c(C(C)C)cc2[nH]1)C1CC(F)CN1
InChIInChI=1S/C18H23ClFN3/c1-10(2)15-7-18-12(5-16(15)19)4-14(23-18)9-21-11(3)17-6-13(20)8-22-17/h4-5,7,10,13,17,21-23H,3,6,8-9H2,1-2H3
InChIKeyQHBRHXFUZHWONL-UHFFFAOYSA-N
MW335.85 g/mol
LogP4.25
Rot. Bonds5

About N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine

N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine (PubChem CID 171518805) has the molecular formula C18H23ClFN3 and a molecular weight of 335.85 g/mol. Its IUPAC name is N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine.

Molecular Properties

Compound NameN-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine
PubChem CID171518805
Molecular FormulaC18H23ClFN3
Molecular Weight335.85 g/mol
Exact Mass335.16
IUPAC NameN-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine
SMILESC=C(NCc1cc2cc(Cl)c(C(C)C)cc2[nH]1)C1CC(F)CN1
InChIInChI=1S/C18H23ClFN3/c1-10(2)15-7-18-12(5-16(15)19)4-14(23-18)9-21-11(3)17-6-13(20)8-22-17/h4-5,7,10,13,17,21-23H,3,6,8-9H2,1-2H3
InChIKeyQHBRHXFUZHWONL-UHFFFAOYSA-N
XLogP4.25
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine?
The IUPAC name of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine (CID 171518805) is N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine.
What is the SMILES notation for N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine?
The canonical SMILES for N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine is C=C(NCc1cc2cc(Cl)c(C(C)C)cc2[nH]1)C1CC(F)CN1.
What is the InChIKey of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine?
The InChIKey is QHBRHXFUZHWONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3/c1-10(2)15-7-18-12(5-16(15)19)4-14(23-18)9-21-11(3)17-6-13(20)8-22-17/h4-5,7,10,13,17,21-23H,3,6,8-9H2,1-2H3.
What are the key properties of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine?
N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine has a molecular weight of 335.85 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(4-fluoropyrrolidin-2-yl)ethenamine is sourced from PubChem (CID 171518805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).