6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H33FN2O8S — CID 11169142

IUPAC6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2cccs2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H25FN2OS.C6H8O7/c1-25(2)21(19-4-3-13-27-19)8-10-22(11-9-21)20-16(7-12-26-22)17-14-15(23)5-6-18(17)24-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,13-14,24H,7-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQFCMXEGRWBYPBA-UHFFFAOYSA-N
MW576.64 g/mol
LogP3.92
Rot. Bonds7

About 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11169142) has the molecular formula C28H33FN2O8S and a molecular weight of 576.64 g/mol. Its IUPAC name is 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11169142
Molecular FormulaC28H33FN2O8S
Molecular Weight576.64 g/mol
Exact Mass576.19
IUPAC Name6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2cccs2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H25FN2OS.C6H8O7/c1-25(2)21(19-4-3-13-27-19)8-10-22(11-9-21)20-16(7-12-26-22)17-14-15(23)5-6-18(17)24-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,13-14,24H,7-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQFCMXEGRWBYPBA-UHFFFAOYSA-N
XLogP3.92
TPSA160.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118711487
1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062215
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062479
1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25063014
2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 66986523
6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 143652448
N-benzyl-6-fluoro-1'-prop-2-enylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25059619
(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66710142
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25062480
6-fluoro-N,N-dimethyl-1'-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956794
4-(dimethylamino)-4-phenylcyclohexan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159154221
acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11169142) is 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2cccs2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QFCMXEGRWBYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2OS.C6H8O7/c1-25(2)21(19-4-3-13-27-19)8-10-22(11-9-21)20-16(7-12-26-22)17-14-15(23)5-6-18(17)24-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,13-14,24H,7-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 576.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11169142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).