(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole

C11H14N2O2 — CID 124680905

IUPAC(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole
SMILESCC(C)[C@@H]1CNc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2/c1-7(2)9-6-12-11-8(9)4-3-5-10(11)13(14)15/h3-5,7,9,12H,6H2,1-2H3/t9-/m0/s1
InChIKeyKMTDIOJPLANYOT-VIFPVBQESA-N
MW206.25 g/mol
LogP2.76
Rot. Bonds2

About (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole

(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole (PubChem CID 124680905) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole
PubChem CID124680905
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole
SMILESCC(C)[C@@H]1CNc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2/c1-7(2)9-6-12-11-8(9)4-3-5-10(11)13(14)15/h3-5,7,9,12H,6H2,1-2H3/t9-/m0/s1
InChIKeyKMTDIOJPLANYOT-VIFPVBQESA-N
XLogP2.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3R)-7-ethyl-3-propan-2-yl-2,3-dihydro-1H-indole
CID 95430864
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CID 10084788
(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83820748
trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium
CID 174655042
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
8-nitro-1,2-dihydroquinoline
CID 11008448
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584
3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 66686342
2-chloro-7-nitro-2,3-dihydro-1H-indole
CID 86253542
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843

Frequently Asked Questions

What is the IUPAC name of (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole?
The IUPAC name of (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole (CID 124680905) is (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole.
What is the SMILES notation for (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole?
The canonical SMILES for (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole is CC(C)[C@@H]1CNc2c1cccc2[N+](=O)[O-].
What is the InChIKey of (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole?
The InChIKey is KMTDIOJPLANYOT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(2)9-6-12-11-8(9)4-3-5-10(11)13(14)15/h3-5,7,9,12H,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole?
(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole has a molecular weight of 206.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole is sourced from PubChem (CID 124680905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).