3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid

C37H53NO3 — CID 71340248

IUPAC3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cccc(C(=O)O)c1O2
InChIInChI=1S/C37H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-38-33-26-20-19-25-32(33)36(2,3)37(38)28-27-30-23-22-24-31(35(39)40)34(30)41-37/h19-20,22-28H,4-18,21,29H2,1-3H3,(H,39,40)
InChIKeyUZZDXYDHLHESFQ-UHFFFAOYSA-N
MW559.84 g/mol
LogP10.55
Rot. Bonds18

About 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid

3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid (PubChem CID 71340248) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid.

Molecular Properties

Compound Name3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
PubChem CID71340248
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cccc(C(=O)O)c1O2
InChIInChI=1S/C37H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-38-33-26-20-19-25-32(33)36(2,3)37(38)28-27-30-23-22-24-31(35(39)40)34(30)41-37/h19-20,22-28H,4-18,21,29H2,1-3H3,(H,39,40)
InChIKeyUZZDXYDHLHESFQ-UHFFFAOYSA-N
XLogP10.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
CID 163125736
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773
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
1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
CID 101120233
decane;phthalic acid
CID 158763790
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
2-[(2S)-6-bromo-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethanol
CID 1100889
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
CID 89133236

Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid?
The IUPAC name of 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid (CID 71340248) is 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid.
What is the SMILES notation for 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid?
The canonical SMILES for 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid is CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cccc(C(=O)O)c1O2.
What is the InChIKey of 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid?
The InChIKey is UZZDXYDHLHESFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-38-33-26-20-19-25-32(33)36(2,3)37(38)28-27-30-23-22-24-31(35(39)40)34(30)41-37/h19-20,22-28H,4-18,21,29H2,1-3H3,(H,39,40).
What are the key properties of 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid?
3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid has a molecular weight of 559.84 g/mol, XLogP of 10.55, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid is sourced from PubChem (CID 71340248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).