(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]

C19H18N2O3 — CID 40636806

IUPAC(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Cc1ccc([N+](=O)[O-])cc1O2
InChIInChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-8-9-14(21(22)23)12-17(13)24-19/h4-12H,1-3H3/t19-/m0/s1
InChIKeyAEUPYUQQBBOQTL-IBGZPJMESA-N
MW322.36 g/mol
LogP4.12
Rot. Bonds1

About (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]

(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole] (PubChem CID 40636806) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
PubChem CID40636806
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Cc1ccc([N+](=O)[O-])cc1O2
InChIInChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-8-9-14(21(22)23)12-17(13)24-19/h4-12H,1-3H3/t19-/m0/s1
InChIKeyAEUPYUQQBBOQTL-IBGZPJMESA-N
XLogP4.12
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
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'}

Analyze (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
N,N-diethyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-7-amine
CID 3952387
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
CID 139060476
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819

Frequently Asked Questions

What is the IUPAC name of (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole] (CID 40636806) is (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole] is CN1c2ccccc2C(C)(C)[C@@]12C=Cc1ccc([N+](=O)[O-])cc1O2.
What is the InChIKey of (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]?
The InChIKey is AEUPYUQQBBOQTL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-8-9-14(21(22)23)12-17(13)24-19/h4-12H,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]?
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole] has a molecular weight of 322.36 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 40636806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).