(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide

C30H42N2O3 — CID 163125736

IUPAC(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
SMILESCCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([NH+]([O-])O)ccc1O2
InChIInChI=1S/C30H42N2O3/c1-4-5-6-7-8-9-10-11-12-15-22-31-27-17-14-13-16-26(27)29(2,3)30(31)21-20-24-23-25(32(33)34)18-19-28(24)35-30/h13-14,16-21,23,32-33H,4-12,15,22H2,1-3H3/t30-/m0/s1
InChIKeyDFLHILRVSMLGDQ-PMERELPUSA-N
MW478.68 g/mol
LogP6.91
Rot. Bonds12

About (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide

(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide (PubChem CID 163125736) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide.

Molecular Properties

Compound Name(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
PubChem CID163125736
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
SMILESCCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([NH+]([O-])O)ccc1O2
InChIInChI=1S/C30H42N2O3/c1-4-5-6-7-8-9-10-11-12-15-22-31-27-17-14-13-16-26(27)29(2,3)30(31)21-20-24-23-25(32(33)34)18-19-28(24)35-30/h13-14,16-21,23,32-33H,4-12,15,22H2,1-3H3/t30-/m0/s1
InChIKeyDFLHILRVSMLGDQ-PMERELPUSA-N
XLogP6.91
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide 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

6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
CID 18684288
2-[(2S)-6-bromo-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethanol
CID 1100889
5-[6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]pentanoic acid
CID 89247321
3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]
CID 177412428
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
CID 71340248
6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 70396532
1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
CID 88870640
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-[11-[11-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]undecyldisulfanyl]undecyl]propanamide
CID 24810727
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'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
The IUPAC name of (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide (CID 163125736) is (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide.
What is the SMILES notation for (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
The canonical SMILES for (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide is CCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([NH+]([O-])O)ccc1O2.
What is the InChIKey of (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
The InChIKey is DFLHILRVSMLGDQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-4-5-6-7-8-9-10-11-12-15-22-31-27-17-14-13-16-26(27)29(2,3)30(31)21-20-24-23-25(32(33)34)18-19-28(24)35-30/h13-14,16-21,23,32-33H,4-12,15,22H2,1-3H3/t30-/m0/s1.
What are the key properties of (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide has a molecular weight of 478.68 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide is sourced from PubChem (CID 163125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).