tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate

C29H30N2O3 — CID 25190802

IUPACtert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCCNC(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C29H30N2O3/c1-29(2,3)34-28(33)31-25-14-8-7-13-24(25)20-26(31)22-17-15-21(16-18-22)10-9-19-30-27(32)23-11-5-4-6-12-23/h4-8,11-18,20H,9-10,19H2,1-3H3,(H,30,32)
InChIKeyYUMVVYLDGGAYSE-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.45
Rot. Bonds6

About tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate

tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate (PubChem CID 25190802) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate
PubChem CID25190802
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Nametert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCCNC(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C29H30N2O3/c1-29(2,3)34-28(33)31-25-14-8-7-13-24(25)20-26(31)22-17-15-21(16-18-22)10-9-19-30-27(32)23-11-5-4-6-12-23/h4-8,11-18,20H,9-10,19H2,1-3H3,(H,30,32)
InChIKeyYUMVVYLDGGAYSE-UHFFFAOYSA-N
XLogP6.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.45
H-Bond Donors ≤ 51
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 tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate (CID 25190802) is tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCCNC(=O)c3ccccc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate?
The InChIKey is YUMVVYLDGGAYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-29(2,3)34-28(33)31-25-14-8-7-13-24(25)20-26(31)22-17-15-21(16-18-22)10-9-19-30-27(32)23-11-5-4-6-12-23/h4-8,11-18,20H,9-10,19H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-benzamidopropyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).