N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide

C18H21ClN2O2 — CID 171517830

IUPACN-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
SMILESCC(C)c1cc2[nH]c(CNC(=O)C34COCC3C4)cc2cc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-10(2)14-5-16-11(4-15(14)19)3-13(21-16)7-20-17(22)18-6-12(18)8-23-9-18/h3-5,10,12,21H,6-9H2,1-2H3,(H,20,22)
InChIKeyPIKVBKALAWTHPD-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.60
Rot. Bonds4

About N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide

N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 171517830) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID171517830
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC NameN-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
SMILESCC(C)c1cc2[nH]c(CNC(=O)C34COCC3C4)cc2cc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-10(2)14-5-16-11(4-15(14)19)3-13(21-16)7-20-17(22)18-6-12(18)8-23-9-18/h3-5,10,12,21H,6-9H2,1-2H3,(H,20,22)
InChIKeyPIKVBKALAWTHPD-UHFFFAOYSA-N
XLogP3.60
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide (CID 171517830) is N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide is CC(C)c1cc2[nH]c(CNC(=O)C34COCC3C4)cc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is PIKVBKALAWTHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-10(2)14-5-16-11(4-15(14)19)3-13(21-16)7-20-17(22)18-6-12(18)8-23-9-18/h3-5,10,12,21H,6-9H2,1-2H3,(H,20,22).
What are the key properties of N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 171517830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).