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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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide
CID 42808855
1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
CID 42808887
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970787
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]acetamide
CID 91635112
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
(E)-N-[4-(chloromethyl)phenyl]-3-phenylprop-2-enamide
CID 11231080
5-[(4-fluorobenzoyl)amino]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 91634972
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)prop-2-enamide
CID 76617235

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).