N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide

C17H21ClN2O2 — CID 113086044

IUPACN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)C1CCOCC1
InChIInChI=1S/C17H21ClN2O2/c1-11-14(15-10-13(18)2-3-16(15)20-11)4-7-19-17(21)12-5-8-22-9-6-12/h2-3,10,12,20H,4-9H2,1H3,(H,19,21)
InChIKeyVTRQLJXRGHAUGV-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.22
Rot. Bonds4

About N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide

N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 113086044) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
PubChem CID113086044
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC NameN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)C1CCOCC1
InChIInChI=1S/C17H21ClN2O2/c1-11-14(15-10-13(18)2-3-16(15)20-11)4-7-19-17(21)12-5-8-22-9-6-12/h2-3,10,12,20H,4-9H2,1H3,(H,19,21)
InChIKeyVTRQLJXRGHAUGV-UHFFFAOYSA-N
XLogP3.22
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 124852403
(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155498993
acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 155971564
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 91833579
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086005
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea
CID 43952994
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 113086011
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]methanesulfonamide
CID 113086047
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 119063925

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide (CID 113086044) is N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide is Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)C1CCOCC1.
What is the InChIKey of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is VTRQLJXRGHAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-11-14(15-10-13(18)2-3-16(15)20-11)4-7-19-17(21)12-5-8-22-9-6-12/h2-3,10,12,20H,4-9H2,1H3,(H,19,21).
What are the key properties of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide?
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 320.82 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 113086044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).