2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide

C33H31N3O2 — CID 135645874

IUPAC2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)/N=N/c2c(O)n(Cc3cccc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C33H31N3O2/c1-33(2,3)24-17-15-22(16-18-24)27-19-28(27)31(37)35-34-30-26-13-6-7-14-29(26)36(32(30)38)20-23-11-8-10-21-9-4-5-12-25(21)23/h4-18,27-28,38H,19-20H2,1-3H3/b35-34+
InChIKeyYMKNXEMUJYAQCO-XAHDOWKMSA-N
MW501.63 g/mol
LogP8.26
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide

2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide (PubChem CID 135645874) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide
PubChem CID135645874
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)/N=N/c2c(O)n(Cc3cccc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C33H31N3O2/c1-33(2,3)24-17-15-22(16-18-24)27-19-28(27)31(37)35-34-30-26-13-6-7-14-29(26)36(32(30)38)20-23-11-8-10-21-9-4-5-12-25(21)23/h4-18,27-28,38H,19-20H2,1-3H3/b35-34+
InChIKeyYMKNXEMUJYAQCO-XAHDOWKMSA-N
XLogP8.26
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 135913127
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
CID 137231616
4-hydroxy-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172294
2-chloro-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172299
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,2-diphenylcyclopropane-1-carboxamide
CID 3769673
[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 2406850
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4210172
(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135554869
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-hydroxy-2,2-diphenylacetamide
CID 1356442
(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1270594
(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135899334

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide (CID 135645874) is 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2CC2C(=O)/N=N/c2c(O)n(Cc3cccc4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide?
The InChIKey is YMKNXEMUJYAQCO-XAHDOWKMSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-33(2,3)24-17-15-22(16-18-24)27-19-28(27)31(37)35-34-30-26-13-6-7-14-29(26)36(32(30)38)20-23-11-8-10-21-9-4-5-12-25(21)23/h4-18,27-28,38H,19-20H2,1-3H3/b35-34+.
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide?
2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 8.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide is sourced from PubChem (CID 135645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).