2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate

C23H24ClN3O10S — CID 11854080

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate
SMILESCOc1ccc2c(c1)c(CCOC(=O)NS(=O)(=O)OCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O10S/c1-15-19(10-13-35-23(29)25-38(32,33)37-12-3-11-36-27(30)31)20-14-18(34-2)8-9-21(20)26(15)22(28)16-4-6-17(24)7-5-16/h4-9,14H,3,10-13H2,1-2H3,(H,25,29)
InChIKeyJJYILYOKCKUZGB-UHFFFAOYSA-N
MW569.98 g/mol
LogP3.43
Rot. Bonds12

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate (PubChem CID 11854080) has the molecular formula C23H24ClN3O10S and a molecular weight of 569.98 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate
PubChem CID11854080
Molecular FormulaC23H24ClN3O10S
Molecular Weight569.98 g/mol
Exact Mass569.09
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate
SMILESCOc1ccc2c(c1)c(CCOC(=O)NS(=O)(=O)OCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O10S/c1-15-19(10-13-35-23(29)25-38(32,33)37-12-3-11-36-27(30)31)20-14-18(34-2)8-9-21(20)26(15)22(28)16-4-6-17(24)7-5-16/h4-9,14H,3,10-13H2,1-2H3,(H,25,29)
InChIKeyJJYILYOKCKUZGB-UHFFFAOYSA-N
XLogP3.43
TPSA165.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.98
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate (CID 11854080) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate is COc1ccc2c(c1)c(CCOC(=O)NS(=O)(=O)OCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate?
The InChIKey is JJYILYOKCKUZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O10S/c1-15-19(10-13-35-23(29)25-38(32,33)37-12-3-11-36-27(30)31)20-14-18(34-2)8-9-21(20)26(15)22(28)16-4-6-17(24)7-5-16/h4-9,14H,3,10-13H2,1-2H3,(H,25,29).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate has a molecular weight of 569.98 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl N-(3-nitrooxypropoxysulfonyl)carbamate is sourced from PubChem (CID 11854080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).