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

C17H12N2O4 — CID 134864529

IUPAC(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2[C@@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O4/c20-17-16(19(21)22)15(11-6-2-4-8-14(11)23-17)12-9-18-13-7-3-1-5-10(12)13/h1-9,15-16,18H/t15-,16+/m0/s1
InChIKeyUZOPQASYCLIXBP-JKSUJKDBSA-N
MW308.29 g/mol
LogP2.86
Rot. Bonds2

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

(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one (PubChem CID 134864529) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one
PubChem CID134864529
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2[C@@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O4/c20-17-16(19(21)22)15(11-6-2-4-8-14(11)23-17)12-9-18-13-7-3-1-5-10(12)13/h1-9,15-16,18H/t15-,16+/m0/s1
InChIKeyUZOPQASYCLIXBP-JKSUJKDBSA-N
XLogP2.86
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
5-Benzyloxytryptophan
CID 97908
(4-methoxyphenyl) 3-(1H-indol-3-yl)propanoate
CID 2541023
ethyl 2-[2-(4-ethylphenoxy)acetamido]-3-(1H-indol-3-yl)propanoate
CID 2787532
3-Indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid
CID 3151743
2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionic acid 2-methoxy-benzyl ester
CID 10047989
[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
3-Indol-3-yl-2-(2-phenoxyacetylamino)propanoic acid
CID 2787525
2-Amino-4-(1H-indol-3-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 5306874

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one?
The IUPAC name of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one (CID 134864529) is (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one?
The canonical SMILES for (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one is O=C1Oc2ccccc2[C@@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-].
What is the InChIKey of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one?
The InChIKey is UZOPQASYCLIXBP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17-16(19(21)22)15(11-6-2-4-8-14(11)23-17)12-9-18-13-7-3-1-5-10(12)13/h1-9,15-16,18H/t15-,16+/m0/s1.
What are the key properties of (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one?
(3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one has a molecular weight of 308.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1H-indol-3-yl)-3-nitro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 134864529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).