(2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate

C23H25ClN2O3 — CID 23470239

IUPAC(2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
SMILESCOc1ccc(COC(=O)c2cccc3c4c([nH]c23)CCC(N(C)C)C4)c(Cl)c1
InChIInChI=1S/C23H25ClN2O3/c1-26(2)15-8-10-21-19(11-15)17-5-4-6-18(22(17)25-21)23(27)29-13-14-7-9-16(28-3)12-20(14)24/h4-7,9,12,15,25H,8,10-11,13H2,1-3H3
InChIKeyWQKMNVWCOPNNCP-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.61
Rot. Bonds5

About (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate

(2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate (PubChem CID 23470239) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
PubChem CID23470239
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
SMILESCOc1ccc(COC(=O)c2cccc3c4c([nH]c23)CCC(N(C)C)C4)c(Cl)c1
InChIInChI=1S/C23H25ClN2O3/c1-26(2)15-8-10-21-19(11-15)17-5-4-6-18(22(17)25-21)23(27)29-13-14-7-9-16(28-3)12-20(14)24/h4-7,9,12,15,25H,8,10-11,13H2,1-3H3
InChIKeyWQKMNVWCOPNNCP-UHFFFAOYSA-N
XLogP4.61
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-1-yl]methyl benzoate
CID 23470321
6-(dimethylamino)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 23470505
(2-chlorophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 50888463
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 71895636
(3R)-N,N-dimethyl-8-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 129396498
3-methoxy-N-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097324
2-methylpropyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 50888414
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbohydrazide
CID 84613636
(2-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 102878422
(2,5-dimethoxyphenyl)methyl 2-chlorobenzoate
CID 60606971
(2-chloro-4-fluorophenyl)methyl 3-methoxybenzoate
CID 2215684
(3S)-7,8-difluoro-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 129404110

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate?
The IUPAC name of (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate (CID 23470239) is (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate.
What is the SMILES notation for (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate?
The canonical SMILES for (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate is COc1ccc(COC(=O)c2cccc3c4c([nH]c23)CCC(N(C)C)C4)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate?
The InChIKey is WQKMNVWCOPNNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-26(2)15-8-10-21-19(11-15)17-5-4-6-18(22(17)25-21)23(27)29-13-14-7-9-16(28-3)12-20(14)24/h4-7,9,12,15,25H,8,10-11,13H2,1-3H3.
What are the key properties of (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate?
(2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methoxyphenyl)methyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate is sourced from PubChem (CID 23470239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).