N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide

C17H22ClN3O2 — CID 161223080

IUPACN-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCC(C)(NC(=O)C1CNCCOC1)C1=Nc2ccc(Cl)cc2C1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,21-16(22)12-9-19-5-6-23-10-12)15-8-11-7-13(18)3-4-14(11)20-15/h3-4,7,12,19H,5-6,8-10H2,1-2H3,(H,21,22)
InChIKeyUXTRFNDGCGHSOJ-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.10
Rot. Bonds3

About N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide

N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide (PubChem CID 161223080) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
PubChem CID161223080
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCC(C)(NC(=O)C1CNCCOC1)C1=Nc2ccc(Cl)cc2C1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,21-16(22)12-9-19-5-6-23-10-12)15-8-11-7-13(18)3-4-14(11)20-15/h3-4,7,12,19H,5-6,8-10H2,1-2H3,(H,21,22)
InChIKeyUXTRFNDGCGHSOJ-UHFFFAOYSA-N
XLogP2.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide (CID 161223080) is N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide is CC(C)(NC(=O)C1CNCCOC1)C1=Nc2ccc(Cl)cc2C1.
What is the InChIKey of N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The InChIKey is UXTRFNDGCGHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,21-16(22)12-9-19-5-6-23-10-12)15-8-11-7-13(18)3-4-14(11)20-15/h3-4,7,12,19H,5-6,8-10H2,1-2H3,(H,21,22).
What are the key properties of N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 161223080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).