2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C35H35ClN2O3 — CID 19755373

IUPAC2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC(C)(C)C1Cc2c(n(Cc3ccc(Cl)cc3)c3ccc(OCc4ccc5ccccc5n4)cc23)C(CC(=O)O)C1
InChIInChI=1S/C35H35ClN2O3/c1-35(2,3)25-16-24(17-33(39)40)34-30(18-25)29-19-28(41-21-27-13-10-23-6-4-5-7-31(23)37-27)14-15-32(29)38(34)20-22-8-11-26(36)12-9-22/h4-15,19,24-25H,16-18,20-21H2,1-3H3,(H,39,40)
InChIKeyVCKTVLLQWMVKMP-UHFFFAOYSA-N
MW567.13 g/mol
LogP8.64
Rot. Bonds7

About 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 19755373) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID19755373
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC(C)(C)C1Cc2c(n(Cc3ccc(Cl)cc3)c3ccc(OCc4ccc5ccccc5n4)cc23)C(CC(=O)O)C1
InChIInChI=1S/C35H35ClN2O3/c1-35(2,3)25-16-24(17-33(39)40)34-30(18-25)29-19-28(41-21-27-13-10-23-6-4-5-7-31(23)37-27)14-15-32(29)38(34)20-22-8-11-26(36)12-9-22/h4-15,19,24-25H,16-18,20-21H2,1-3H3,(H,39,40)
InChIKeyVCKTVLLQWMVKMP-UHFFFAOYSA-N
XLogP8.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
CID 19755368
3-[3-tert-butyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947537
2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid
CID 18947548
3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 68781456
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 18947549
methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 18947574
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 87696816
amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 153261988
3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 67200092
2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
CID 144717193
methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 10167773
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile
CID 66937094

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 19755373) is 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CC(C)(C)C1Cc2c(n(Cc3ccc(Cl)cc3)c3ccc(OCc4ccc5ccccc5n4)cc23)C(CC(=O)O)C1.
What is the InChIKey of 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is VCKTVLLQWMVKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c1-35(2,3)25-16-24(17-33(39)40)34-30(18-25)29-19-28(41-21-27-13-10-23-6-4-5-7-31(23)37-27)14-15-32(29)38(34)20-22-8-11-26(36)12-9-22/h4-15,19,24-25H,16-18,20-21H2,1-3H3,(H,39,40).
What are the key properties of 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 567.13 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 19755373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).