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

C30H33NO2 — CID 10094741

IUPAC4-(1-cyclopropyl-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(C2CC2)c1-3
InChIInChI=1S/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)
InChIKeyLSLCBGGPWJFMOU-UHFFFAOYSA-N
MW439.60 g/mol
LogP7.30
Rot. Bonds3

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

4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid (PubChem CID 10094741) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
PubChem CID10094741
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Name4-(1-cyclopropyl-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(C2CC2)c1-3
InChIInChI=1S/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)
InChIKeyLSLCBGGPWJFMOU-UHFFFAOYSA-N
XLogP7.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The IUPAC name of 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid (CID 10094741) is 4-(1-cyclopropyl-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-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The canonical SMILES for 4-(1-cyclopropyl-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(C2CC2)c1-3.
What is the InChIKey of 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The InChIKey is LSLCBGGPWJFMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33).
What are the key properties of 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid has a molecular weight of 439.60 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid is sourced from PubChem (CID 10094741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).