6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole

C21H20ClNO2 — CID 11667524

IUPAC6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole
SMILESClc1ccc2[nH]c3c(c2c1)CCCC3c1ccc(OCC2CO2)cc1
InChIInChI=1S/C21H20ClNO2/c22-14-6-9-20-19(10-14)18-3-1-2-17(21(18)23-20)13-4-7-15(8-5-13)24-11-16-12-25-16/h4-10,16-17,23H,1-3,11-12H2
InChIKeyIKRZTRKTKFYDGT-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.07
Rot. Bonds4

About 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole

6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 11667524) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID11667524
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole
SMILESClc1ccc2[nH]c3c(c2c1)CCCC3c1ccc(OCC2CO2)cc1
InChIInChI=1S/C21H20ClNO2/c22-14-6-9-20-19(10-14)18-3-1-2-17(21(18)23-20)13-4-7-15(8-5-13)24-11-16-12-25-16/h4-10,16-17,23H,1-3,11-12H2
InChIKeyIKRZTRKTKFYDGT-UHFFFAOYSA-N
XLogP5.07
TPSA37.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 11525297
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11690353
N-[[4-(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)phenoxy]methyl]-1-imidazol-1-yl-N-methoxymethanamine
CID 118081892
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
6-chloro-1-nitroso-2,3,4,9-tetrahydro-1H-carbazole
CID 90770100
2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 88854064
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7074070
6-chloro-N-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65332691
(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate
CID 143111242
cyclopropylmethyl 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91015514
(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol
CID 155173053

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole (CID 11667524) is 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole is Clc1ccc2[nH]c3c(c2c1)CCCC3c1ccc(OCC2CO2)cc1.
What is the InChIKey of 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is IKRZTRKTKFYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-14-6-9-20-19(10-14)18-3-1-2-17(21(18)23-20)13-4-7-15(8-5-13)24-11-16-12-25-16/h4-10,16-17,23H,1-3,11-12H2.
What are the key properties of 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole?
6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 353.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 11667524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).