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

C35H38N2O2 — CID 10459281

IUPAC4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)Cc2c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c2-c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39)
InChIKeyYVLFYHDKVVFNAP-UHFFFAOYSA-N
MW518.70 g/mol
LogP8.15
Rot. Bonds4

About 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

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 (PubChem CID 10459281) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID10459281
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)Cc2c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c2-c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39)
InChIKeyYVLFYHDKVVFNAP-UHFFFAOYSA-N
XLogP8.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c2-c2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 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?
The InChIKey is YVLFYHDKVVFNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 518.70 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10459281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).