ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate

C22H21BrN2O5 — CID 71523915

IUPACethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(Br)cc2C(c2cn(C)c3ccccc23)C1[N+](=O)[O-]
InChIInChI=1S/C22H21BrN2O5/c1-3-29-20(26)11-19-22(25(27)28)21(15-10-13(23)8-9-18(15)30-19)16-12-24(2)17-7-5-4-6-14(16)17/h4-10,12,19,21-22H,3,11H2,1-2H3
InChIKeyTWLQJGSTPGTRLM-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.43
Rot. Bonds5

About ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 71523915) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID71523915
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Nameethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(Br)cc2C(c2cn(C)c3ccccc23)C1[N+](=O)[O-]
InChIInChI=1S/C22H21BrN2O5/c1-3-29-20(26)11-19-22(25(27)28)21(15-10-13(23)8-9-18(15)30-19)16-12-24(2)17-7-5-4-6-14(16)17/h4-10,12,19,21-22H,3,11H2,1-2H3
InChIKeyTWLQJGSTPGTRLM-UHFFFAOYSA-N
XLogP4.43
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 102201824
ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764681
ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764760
(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol
CID 46210754
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 171226492
ethyl 2-[2-(1-methylindol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 23823027
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl 2-(1,5-dimethylindol-3-yl)acetate
CID 84740898
ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
CID 102470613
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108650237
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate (CID 71523915) is ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)CC1Oc2ccc(Br)cc2C(c2cn(C)c3ccccc23)C1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is TWLQJGSTPGTRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-3-29-20(26)11-19-22(25(27)28)21(15-10-13(23)8-9-18(15)30-19)16-12-24(2)17-7-5-4-6-14(16)17/h4-10,12,19,21-22H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 473.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 71523915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).