N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H38FN3O8 — CID 10257998

IUPACN-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)NC1CCC(c2ccccc2)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H30FN3O.C6H8O7/c1-17-21(22-15-19(26)9-10-23(22)27-17)16-24(30)28-20-11-13-25(14-12-20,29(2)3)18-7-5-4-6-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,20,27H,11-14,16H2,1-3H3,(H,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBVYHCQZUTSGNFG-UHFFFAOYSA-N
MW599.66 g/mol
LogP3.43
Rot. Bonds10

About N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10257998) has the molecular formula C31H38FN3O8 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10257998
Molecular FormulaC31H38FN3O8
Molecular Weight599.66 g/mol
Exact Mass599.26
IUPAC NameN-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)NC1CCC(c2ccccc2)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H30FN3O.C6H8O7/c1-17-21(22-15-19(26)9-10-23(22)27-17)16-24(30)28-20-11-13-25(14-12-20,29(2)3)18-7-5-4-6-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,20,27H,11-14,16H2,1-3H3,(H,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBVYHCQZUTSGNFG-UHFFFAOYSA-N
XLogP3.43
TPSA180.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 86934094
2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24953642
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(3-methylcyclohexyl)acetamide
CID 134005288
N-[3-(N-ethylanilino)propyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31956332
4-(dimethylamino)-4-phenylcyclohexan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159154221
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetamide
CID 146046730
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 74251445
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622
N-(2-tert-butylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 113211880
N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24952949
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
CID 111436028
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10257998) is N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1[nH]c2ccc(F)cc2c1CC(=O)NC1CCC(c2ccccc2)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BVYHCQZUTSGNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O.C6H8O7/c1-17-21(22-15-19(26)9-10-23(22)27-17)16-24(30)28-20-11-13-25(14-12-20,29(2)3)18-7-5-4-6-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,20,27H,11-14,16H2,1-3H3,(H,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 599.66 g/mol, XLogP of 3.43, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-phenylcyclohexyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10257998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).