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

C21H18N2O5 — CID 134864528

IUPAC(3R,4R)-4-(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]c2ccccc12
InChIInChI=1S/C21H18N2O5/c1-13(24)10-11-21(23(26)27)19(15-7-3-5-9-18(15)28-20(21)25)16-12-22-17-8-4-2-6-14(16)17/h2-9,12,19,22H,10-11H2,1H3/t19-,21+/m0/s1
InChIKeyMVDJSLFFFDGVHO-PZJWPPBQSA-N
MW378.38 g/mol
LogP3.60
Rot. Bonds5

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

(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one (PubChem CID 134864528) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one
PubChem CID134864528
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(3R,4R)-4-(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]c2ccccc12
InChIInChI=1S/C21H18N2O5/c1-13(24)10-11-21(23(26)27)19(15-7-3-5-9-18(15)28-20(21)25)16-12-22-17-8-4-2-6-14(16)17/h2-9,12,19,22H,10-11H2,1H3/t19-,21+/m0/s1
InChIKeyMVDJSLFFFDGVHO-PZJWPPBQSA-N
XLogP3.60
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.60
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

Cephalandole A
CID 21707
3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 4885617
(4-methoxyphenyl) 3-(1H-indol-3-yl)propanoate
CID 2541023
[4-(morpholin-4-ylmethyl)phenyl] 2-(1H-indol-3-yl)acetate
CID 46866439
3-(Indol-3-yl)coumarin
CID 52915137
2-Amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propionic acid ethyl ester
CID 54767996
[4-(piperidin-1-ylmethyl)phenyl] 2-(1H-indol-3-yl)acetate
CID 72164842
[4-(diethylaminomethyl)phenyl] 2-(1H-indol-3-yl)acetate
CID 72164844
1H-Indole-3-acetic acid, 4-nitrophenyl ester
CID 11779315
(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 7900930
Tryptophan, N-acetyl-, 4-nitrophenyl ester
CID 99934
phenyl 2-(1H-indol-3-yl)acetate
CID 2668417

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
The IUPAC name of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one (CID 134864528) is (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one.
What is the SMILES notation for (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
The canonical SMILES for (3R,4R)-4-(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]c2ccccc12.
What is the InChIKey of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
The InChIKey is MVDJSLFFFDGVHO-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-13(24)10-11-21(23(26)27)19(15-7-3-5-9-18(15)28-20(21)25)16-12-22-17-8-4-2-6-14(16)17/h2-9,12,19,22H,10-11H2,1H3/t19-,21+/m0/s1.
What are the key properties of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one?
(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one has a molecular weight of 378.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3-(3-oxobutyl)-4H-chromen-2-one is sourced from PubChem (CID 134864528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).