5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid

C26H32ClN3O4 — CID 10288942

IUPAC5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid
SMILESCOc1cccc(C2(O)CCC(NCc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2CN(C)C)c1
InChIInChI=1S/C26H32ClN3O4/c1-30(2)15-17-11-19(9-10-26(17,33)16-5-4-6-20(12-16)34-3)28-14-22-21-13-18(27)7-8-23(21)29-24(22)25(31)32/h4-8,12-13,17,19,28-29,33H,9-11,14-15H2,1-3H3,(H,31,32)
InChIKeyVROBWTZGYBPLQQ-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.24
Rot. Bonds8

About 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid

5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 10288942) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid
PubChem CID10288942
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid
SMILESCOc1cccc(C2(O)CCC(NCc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2CN(C)C)c1
InChIInChI=1S/C26H32ClN3O4/c1-30(2)15-17-11-19(9-10-26(17,33)16-5-4-6-20(12-16)34-3)28-14-22-21-13-18(27)7-8-23(21)29-24(22)25(31)32/h4-8,12-13,17,19,28-29,33H,9-11,14-15H2,1-3H3,(H,31,32)
InChIKeyVROBWTZGYBPLQQ-UHFFFAOYSA-N
XLogP4.24
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate
CID 10152039
ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
CID 10289765
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-4-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 23105696
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol
CID 157364341
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-3-nitrobenzamide
CID 10180909
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid (CID 10288942) is 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid is COc1cccc(C2(O)CCC(NCc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2CN(C)C)c1.
What is the InChIKey of 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is VROBWTZGYBPLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-30(2)15-17-11-19(9-10-26(17,33)16-5-4-6-20(12-16)34-3)28-14-22-21-13-18(27)7-8-23(21)29-24(22)25(31)32/h4-8,12-13,17,19,28-29,33H,9-11,14-15H2,1-3H3,(H,31,32).
What are the key properties of 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 486.01 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10288942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).