2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate

C19H19ClN2O4 — CID 10292821

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
SMILESCOc1ccc2c(c1)c(CCO[N+](=O)[O-])c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-13-17(9-10-26-22(23)24)18-11-16(25-2)7-8-19(18)21(13)12-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyPBPMQGCWLZPSRD-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.41
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate

2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate (PubChem CID 10292821) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
PubChem CID10292821
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
SMILESCOc1ccc2c(c1)c(CCO[N+](=O)[O-])c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-13-17(9-10-26-22(23)24)18-11-16(25-2)7-8-19(18)21(13)12-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyPBPMQGCWLZPSRD-UHFFFAOYSA-N
XLogP4.41
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride
CID 127039961
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
CID 134906995
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate
CID 11854080
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate
CID 25154434
(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
CID 59848564
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87775141

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate (CID 10292821) is 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate is COc1ccc2c(c1)c(CCO[N+](=O)[O-])c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate?
The InChIKey is PBPMQGCWLZPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-13-17(9-10-26-22(23)24)18-11-16(25-2)7-8-19(18)21(13)12-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate?
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate has a molecular weight of 374.82 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate is sourced from PubChem (CID 10292821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).