(3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one

C21H17BrN2O5 — CID 11655464

IUPAC(3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one
SMILESCC(=O)CC[C@]1([N+](=O)[O-])C(=O)Oc2ccccc2[C@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H17BrN2O5/c1-12(25)8-9-21(24(27)28)19(14-4-2-3-5-18(14)29-20(21)26)16-11-23-17-7-6-13(22)10-15(16)17/h2-7,10-11,19,23H,8-9H2,1H3/t19-,21+/m0/s1
InChIKeyGMAGZJKAFNOBHN-PZJWPPBQSA-N
MW457.28 g/mol
LogP4.37
Rot. Bonds5

About (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one

(3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one (PubChem CID 11655464) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one
PubChem CID11655464
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name(3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one
SMILESCC(=O)CC[C@]1([N+](=O)[O-])C(=O)Oc2ccccc2[C@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H17BrN2O5/c1-12(25)8-9-21(24(27)28)19(14-4-2-3-5-18(14)29-20(21)26)16-11-23-17-7-6-13(22)10-15(16)17/h2-7,10-11,19,23H,8-9H2,1H3/t19-,21+/m0/s1
InChIKeyGMAGZJKAFNOBHN-PZJWPPBQSA-N
XLogP4.37
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
CID 118723042
4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]-2H-chromen-2-one
CID 54697452
3-[1,1-bis(5-bromo-1H-indol-3-yl)ethyl]chromen-2-one
CID 172449104
ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 44719135
3-[(3R,4S)-6-bromo-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
CID 60153226
9-(5-bromo-1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 101893818
9-(5-bromo-1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
CID 101893825
9-(5-Bromo-1h-indol-3-yl)-6-methoxy-2,3,4,9-tetrahydro-1h-xanthen-1-one
CID 129868802
6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 134842574
(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one
CID 134864528
(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one
CID 134864529
Ethyl 6-(5-bromo-1H-indol-3-yl)-5-formyl-4-(3-methoxyphenyl)-3-nitrohex-(2E)-enoate
CID 139040208

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
The IUPAC name of (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one (CID 11655464) is (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one.
What is the SMILES notation for (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
The canonical SMILES for (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one is CC(=O)CC[C@]1([N+](=O)[O-])C(=O)Oc2ccccc2[C@H]1c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
The InChIKey is GMAGZJKAFNOBHN-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c1-12(25)8-9-21(24(27)28)19(14-4-2-3-5-18(14)29-20(21)26)16-11-23-17-7-6-13(22)10-15(16)17/h2-7,10-11,19,23H,8-9H2,1H3/t19-,21+/m0/s1.
What are the key properties of (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
(3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one has a molecular weight of 457.28 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(5-bromo-1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one is sourced from PubChem (CID 11655464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).