ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate

C27H27NO3 — CID 72948428

IUPACethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
SMILESCCCCCn1cc(C(=O)c2ccc(C(=O)OCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H27NO3/c1-3-5-10-17-28-18-24(21-13-8-9-14-25(21)28)26(29)22-15-16-23(27(30)31-4-2)20-12-7-6-11-19(20)22/h6-9,11-16,18H,3-5,10,17H2,1-2H3
InChIKeySDSNYHRYQFAEOW-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.39
Rot. Bonds8

About ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate

ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate (PubChem CID 72948428) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
PubChem CID72948428
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Nameethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
SMILESCCCCCn1cc(C(=O)c2ccc(C(=O)OCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H27NO3/c1-3-5-10-17-28-18-24(21-13-8-9-14-25(21)28)26(29)22-15-16-23(27(30)31-4-2)20-12-7-6-11-19(20)22/h6-9,11-16,18H,3-5,10,17H2,1-2H3
InChIKeySDSNYHRYQFAEOW-UHFFFAOYSA-N
XLogP6.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
The IUPAC name of ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate (CID 72948428) is ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
The canonical SMILES for ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate is CCCCCn1cc(C(=O)c2ccc(C(=O)OCC)c3ccccc23)c2ccccc21.
What is the InChIKey of ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
The InChIKey is SDSNYHRYQFAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-3-5-10-17-28-18-24(21-13-8-9-14-25(21)28)26(29)22-15-16-23(27(30)31-4-2)20-12-7-6-11-19(20)22/h6-9,11-16,18H,3-5,10,17H2,1-2H3.
What are the key properties of ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate is sourced from PubChem (CID 72948428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).