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

C27H29NO2 — CID 10023879

IUPAC4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)c[nH]c1-3
InChIInChI=1S/C27H29NO2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-24(19)20)16-5-7-17(8-6-16)25(29)30/h5-8,13-15,28H,9-12H2,1-4H3,(H,29,30)
InChIKeyOEBNMIZRNBUCMA-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.49
Rot. Bonds2

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

4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid (PubChem CID 10023879) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid
PubChem CID10023879
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)c[nH]c1-3
InChIInChI=1S/C27H29NO2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-24(19)20)16-5-7-17(8-6-16)25(29)30/h5-8,13-15,28H,9-12H2,1-4H3,(H,29,30)
InChIKeyOEBNMIZRNBUCMA-UHFFFAOYSA-N
XLogP6.49
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
CID 10458344
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-1H-pyrrol-2-yl]-benzoic acid
CID 14726558
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
US9682968, Example-25a (+)
CID 90466447
4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 10065907
4-(1-Cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10094741
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10454432
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281

Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid?
The IUPAC name of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid (CID 10023879) is 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid.
What is the SMILES notation for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid?
The canonical SMILES for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)c[nH]c1-3.
What is the InChIKey of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid?
The InChIKey is OEBNMIZRNBUCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-24(19)20)16-5-7-17(8-6-16)25(29)30/h5-8,13-15,28H,9-12H2,1-4H3,(H,29,30).
What are the key properties of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid?
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid has a molecular weight of 399.53 g/mol, XLogP of 6.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid is sourced from PubChem (CID 10023879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).