benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate

C21H23ClN2O3 — CID 163630390

IUPACbenzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2c(C)c(Cl)c(O)c(CN(C)C)c2c1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-12-18(22)20(25)15(10-24(3)4)17-16(13(2)23-19(12)17)21(26)27-11-14-8-6-5-7-9-14/h5-9,23,25H,10-11H2,1-4H3
InChIKeyHVOHGMLWLDKLOO-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.56
Rot. Bonds5

About benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate

benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate (PubChem CID 163630390) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate
PubChem CID163630390
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Namebenzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2c(C)c(Cl)c(O)c(CN(C)C)c2c1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-12-18(22)20(25)15(10-24(3)4)17-16(13(2)23-19(12)17)21(26)27-11-14-8-6-5-7-9-14/h5-9,23,25H,10-11H2,1-4H3
InChIKeyHVOHGMLWLDKLOO-UHFFFAOYSA-N
XLogP4.56
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54079579
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
benzyl 2,6-dichloro-3-hydroxybenzoate
CID 23353668
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate
CID 88507924
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
CID 11236529
benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate
CID 176829212

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate?
The IUPAC name of benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate (CID 163630390) is benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate is Cc1[nH]c2c(C)c(Cl)c(O)c(CN(C)C)c2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate?
The InChIKey is HVOHGMLWLDKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-12-18(22)20(25)15(10-24(3)4)17-16(13(2)23-19(12)17)21(26)27-11-14-8-6-5-7-9-14/h5-9,23,25H,10-11H2,1-4H3.
What are the key properties of benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate?
benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate is sourced from PubChem (CID 163630390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).