1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole

C33H30ClNO3 — CID 70183022

IUPAC1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole
SMILESCOc1cc2c(c(Cc3ccc(OCCCl)cc3)c1)-c1[nH]c3ccc(OCc4ccccc4)cc3c1CC2
InChIInChI=1S/C33H30ClNO3/c1-36-28-18-24-9-13-29-30-20-27(38-21-23-5-3-2-4-6-23)12-14-31(30)35-33(29)32(24)25(19-28)17-22-7-10-26(11-8-22)37-16-15-34/h2-8,10-12,14,18-20,35H,9,13,15-17,21H2,1H3
InChIKeyASNPQKFVBJPETQ-UHFFFAOYSA-N
MW524.06 g/mol
LogP7.73
Rot. Bonds9

About 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole

1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole (PubChem CID 70183022) has the molecular formula C33H30ClNO3 and a molecular weight of 524.06 g/mol. Its IUPAC name is 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole.

Molecular Properties

Compound Name1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole
PubChem CID70183022
Molecular FormulaC33H30ClNO3
Molecular Weight524.06 g/mol
Exact Mass523.19
IUPAC Name1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole
SMILESCOc1cc2c(c(Cc3ccc(OCCCl)cc3)c1)-c1[nH]c3ccc(OCc4ccccc4)cc3c1CC2
InChIInChI=1S/C33H30ClNO3/c1-36-28-18-24-9-13-29-30-20-27(38-21-23-5-3-2-4-6-23)12-14-31(30)35-33(29)32(24)25(19-28)17-22-7-10-26(11-8-22)37-16-15-34/h2-8,10-12,14,18-20,35H,9,13,15-17,21H2,1H3
InChIKeyASNPQKFVBJPETQ-UHFFFAOYSA-N
XLogP7.73
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 40628715
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163
6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene
CID 101011137
3-methyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 22018514
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3282736
1-(2,6-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5038370
(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 97046209
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole?
The IUPAC name of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole (CID 70183022) is 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole.
What is the SMILES notation for 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole?
The canonical SMILES for 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole is COc1cc2c(c(Cc3ccc(OCCCl)cc3)c1)-c1[nH]c3ccc(OCc4ccccc4)cc3c1CC2.
What is the InChIKey of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole?
The InChIKey is ASNPQKFVBJPETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO3/c1-36-28-18-24-9-13-29-30-20-27(38-21-23-5-3-2-4-6-23)12-14-31(30)35-33(29)32(24)25(19-28)17-22-7-10-26(11-8-22)37-16-15-34/h2-8,10-12,14,18-20,35H,9,13,15-17,21H2,1H3.
What are the key properties of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole?
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole has a molecular weight of 524.06 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methoxy-8-phenylmethoxy-6,11-dihydro-5H-benzo[a]carbazole is sourced from PubChem (CID 70183022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).