methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate

C29H33NO2 — CID 10025561

IUPACmethyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(C)c3c2CCc2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C29H33NO2/c1-28(2)13-14-29(3,4)25-16-22-20(15-24(25)28)11-12-21-23(17-30(5)26(21)22)18-7-9-19(10-8-18)27(31)32-6/h7-10,15-17H,11-14H2,1-6H3
InChIKeyHQSZJSTYOCTVNS-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.59
Rot. Bonds2

About methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate

methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate (PubChem CID 10025561) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
PubChem CID10025561
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Namemethyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(C)c3c2CCc2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C29H33NO2/c1-28(2)13-14-29(3,4)25-16-22-20(15-24(25)28)11-12-21-23(17-30(5)26(21)22)18-7-9-19(10-8-18)27(31)32-6/h7-10,15-17H,11-14H2,1-6H3
InChIKeyHQSZJSTYOCTVNS-UHFFFAOYSA-N
XLogP6.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate with MolForge

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Related Compounds

methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate
CID 10368844
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate
CID 10251583
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
CID 10319749
methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 15410718
methyl 4-(6,6,9,9-tetramethyl-4-oxo-7,8-dihydrobenzo[g]chromen-2-yl)benzoate
CID 14052609
methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate
CID 54751202
methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
CID 21217157
methyl 4-(4-methoxy-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]quinolin-2-yl)benzoate
CID 10046765
methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10578287

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate?
The IUPAC name of methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate (CID 10025561) is methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate?
The canonical SMILES for methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate is COC(=O)c1ccc(-c2cn(C)c3c2CCc2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate?
The InChIKey is HQSZJSTYOCTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-28(2)13-14-29(3,4)25-16-22-20(15-24(25)28)11-12-21-23(17-30(5)26(21)22)18-7-9-19(10-8-18)27(31)32-6/h7-10,15-17H,11-14H2,1-6H3.
What are the key properties of methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate?
methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate has a molecular weight of 427.59 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate is sourced from PubChem (CID 10025561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).