4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

C32H31ClN2O2 — CID 10414004

IUPAC4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(-c2cnccc2Cl)c1-3
InChIInChI=1S/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37)
InChIKeyITEAKNABBZPAFB-UHFFFAOYSA-N
MW511.07 g/mol
LogP8.01
Rot. Bonds3

About 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (PubChem CID 10414004) has the molecular formula C32H31ClN2O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID10414004
Molecular FormulaC32H31ClN2O2
Molecular Weight511.07 g/mol
Exact Mass510.21
IUPAC Name4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(-c2cnccc2Cl)c1-3
InChIInChI=1S/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37)
InChIKeyITEAKNABBZPAFB-UHFFFAOYSA-N
XLogP8.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (CID 10414004) is 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(-c2cnccc2Cl)c1-3.
What is the InChIKey of 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The InChIKey is ITEAKNABBZPAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37).
What are the key properties of 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid has a molecular weight of 511.07 g/mol, XLogP of 8.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10414004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).