4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid

C33H32N2O2 — CID 10368239

IUPAC4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(ccc4c(-c5ccc(C(=O)O)cc5)cn(Cc5cccnc5)c43)cc21
InChIInChI=1S/C33H32N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-12,15-18,20H,13-14,19H2,1-4H3,(H,36,37)
InChIKeyBWBCRXXPPYAQHQ-UHFFFAOYSA-N
MW488.63 g/mol
LogP7.95
Rot. Bonds4

About 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid

4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid (PubChem CID 10368239) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID10368239
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Name4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(ccc4c(-c5ccc(C(=O)O)cc5)cn(Cc5cccnc5)c43)cc21
InChIInChI=1S/C33H32N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-12,15-18,20H,13-14,19H2,1-4H3,(H,36,37)
InChIKeyBWBCRXXPPYAQHQ-UHFFFAOYSA-N
XLogP7.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid (CID 10368239) is 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(ccc4c(-c5ccc(C(=O)O)cc5)cn(Cc5cccnc5)c43)cc21.
What is the InChIKey of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The InChIKey is BWBCRXXPPYAQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-12,15-18,20H,13-14,19H2,1-4H3,(H,36,37).
What are the key properties of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid?
4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid has a molecular weight of 488.63 g/mol, XLogP of 7.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10368239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).