1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide

C29H29N3O2 — CID 83272478

IUPAC1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
SMILESCC(C)(C)c1ccc(Cn2c(C(N)=O)cc3cc(NC(=O)/C=C/c4ccccc4)ccc32)cc1
InChIInChI=1S/C29H29N3O2/c1-29(2,3)23-12-9-21(10-13-23)19-32-25-15-14-24(17-22(25)18-26(32)28(30)34)31-27(33)16-11-20-7-5-4-6-8-20/h4-18H,19H2,1-3H3,(H2,30,34)(H,31,33)/b16-11+
InChIKeyDMAIJNDCUHZHBL-LFIBNONCSA-N
MW451.57 g/mol
LogP5.74
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide

1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide (PubChem CID 83272478) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
PubChem CID83272478
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
SMILESCC(C)(C)c1ccc(Cn2c(C(N)=O)cc3cc(NC(=O)/C=C/c4ccccc4)ccc32)cc1
InChIInChI=1S/C29H29N3O2/c1-29(2,3)23-12-9-21(10-13-23)19-32-25-15-14-24(17-22(25)18-26(32)28(30)34)31-27(33)16-11-20-7-5-4-6-8-20/h4-18H,19H2,1-3H3,(H2,30,34)(H,31,33)/b16-11+
InChIKeyDMAIJNDCUHZHBL-LFIBNONCSA-N
XLogP5.74
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide (CID 83272478) is 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide is CC(C)(C)c1ccc(Cn2c(C(N)=O)cc3cc(NC(=O)/C=C/c4ccccc4)ccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
The InChIKey is DMAIJNDCUHZHBL-LFIBNONCSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-29(2,3)23-12-9-21(10-13-23)19-32-25-15-14-24(17-22(25)18-26(32)28(30)34)31-27(33)16-11-20-7-5-4-6-8-20/h4-18H,19H2,1-3H3,(H2,30,34)(H,31,33)/b16-11+.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide is sourced from PubChem (CID 83272478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).