3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate

C23H25NO3S — CID 172523638

IUPAC3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)OCCCS)ccc1O2
InChIInChI=1S/C23H25NO3S/c1-22(2)18-7-4-5-8-19(18)24(3)23(22)12-11-16-15-17(9-10-20(16)27-23)21(25)26-13-6-14-28/h4-5,7-12,15,28H,6,13-14H2,1-3H3
InChIKeyJCWHHDBUUKCQFO-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.69
Rot. Bonds4

About 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate

3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate (PubChem CID 172523638) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate.

Molecular Properties

Compound Name3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate
PubChem CID172523638
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)OCCCS)ccc1O2
InChIInChI=1S/C23H25NO3S/c1-22(2)18-7-4-5-8-19(18)24(3)23(22)12-11-16-15-17(9-10-20(16)27-23)21(25)26-13-6-14-28/h4-5,7-12,15,28H,6,13-14H2,1-3H3
InChIKeyJCWHHDBUUKCQFO-UHFFFAOYSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)ethanone
CID 170091928
(Z)-4-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)but-3-en-2-one
CID 177475501
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
diphenylphosphoryl-(1',3',3',5'-tetramethylspiro[chromene-2,2'-indole]-6-yl)methanone
CID 167651859
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
1',3',3'-trimethyl-6-phenylmethoxyspiro[chromene-2,2'-indole]
CID 15339631
phenyl-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)methanone
CID 165164710
(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
CID 10758678
2,2-dichloro-1-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]propan-1-one
CID 170384952
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
N,N-diethyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-7-amine
CID 3952387
6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
CID 18684288

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate?
The IUPAC name of 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate (CID 172523638) is 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate.
What is the SMILES notation for 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate?
The canonical SMILES for 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate is CN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)OCCCS)ccc1O2.
What is the InChIKey of 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate?
The InChIKey is JCWHHDBUUKCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-22(2)18-7-4-5-8-19(18)24(3)23(22)12-11-16-15-17(9-10-20(16)27-23)21(25)26-13-6-14-28/h4-5,7-12,15,28H,6,13-14H2,1-3H3.
What are the key properties of 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate?
3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl 1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carboxylate is sourced from PubChem (CID 172523638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).