(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde

C40H38N2O4 — CID 139060476

IUPAC(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2.CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2
InChIInChI=1S/2C20H19NO2/c2*1-19(2)16-6-4-5-7-17(16)21(3)20(19)11-10-15-12-14(13-22)8-9-18(15)23-20/h2*4-13H,1-3H3/t2*20-/m00/s1
InChIKeyFIKQKXLTOJLILE-UHUPAWRPSA-N
MW610.75 g/mol
LogP8.06
Rot. Bonds2

About (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde

(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde (PubChem CID 139060476) has the molecular formula C40H38N2O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde.

Molecular Properties

Compound Name(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
PubChem CID139060476
Molecular FormulaC40H38N2O4
Molecular Weight610.75 g/mol
Exact Mass610.28
IUPAC Name(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2.CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2
InChIInChI=1S/2C20H19NO2/c2*1-19(2)16-6-4-5-7-17(16)21(3)20(19)11-10-15-12-14(13-22)8-9-18(15)23-20/h2*4-13H,1-3H3/t2*20-/m00/s1
InChIKeyFIKQKXLTOJLILE-UHUPAWRPSA-N
XLogP8.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde 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

(Z)-4-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)but-3-en-2-one
CID 177475501
(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
CID 10758678
8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
CID 5182854
ethyl (E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enoate
CID 10926893
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1,7,7-trimethyl-3-[(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 162355667
1',3',3'-trimethyl-6-phenylmethoxyspiro[chromene-2,2'-indole]
CID 15339631
2-phenyl-1-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)ethanone
CID 170091928
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate
CID 172523638
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
N,N-diethyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-7-amine
CID 3952387

Frequently Asked Questions

What is the IUPAC name of (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
The IUPAC name of (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde (CID 139060476) is (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde.
What is the SMILES notation for (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
The canonical SMILES for (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde is CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2.CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2.
What is the InChIKey of (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
The InChIKey is FIKQKXLTOJLILE-UHUPAWRPSA-N. The full InChI is InChI=1S/2C20H19NO2/c2*1-19(2)16-6-4-5-7-17(16)21(3)20(19)11-10-15-12-14(13-22)8-9-18(15)23-20/h2*4-13H,1-3H3/t2*20-/m00/s1.
What are the key properties of (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde has a molecular weight of 610.75 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde is sourced from PubChem (CID 139060476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).