trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide

C29H29N3O2 — CID 135913127

IUPACtrans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C29H29N3O2/c1-29(2,3)21-15-13-20(14-16-21)23-17-24(23)27(33)31-30-26-22-11-7-8-12-25(22)32(28(26)34)18-19-9-5-4-6-10-19/h4-16,23-24,34H,17-18H2,1-3H3/b31-30+/t23-,24+/m1/s1
InChIKeyXMDRVUPIVUTINL-WROGGSBWSA-N
MW451.57 g/mol
LogP7.11
Rot. Bonds5

About trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide (PubChem CID 135913127) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
PubChem CID135913127
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Nametrans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C29H29N3O2/c1-29(2,3)21-15-13-20(14-16-21)23-17-24(23)27(33)31-30-26-22-11-7-8-12-25(22)32(28(26)34)18-19-9-5-4-6-10-19/h4-16,23-24,34H,17-18H2,1-3H3/b31-30+/t23-,24+/m1/s1
InChIKeyXMDRVUPIVUTINL-WROGGSBWSA-N
XLogP7.11
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.11
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

cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
CID 137231616
2-(4-tert-butylphenyl)-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminocyclopropane-1-carboxamide
CID 135645874
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
(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
(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135554869
1-(1-benzyl-2-hydroxyindol-3-yl)iminoguanidine
CID 135754944
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391
N-(1-benzyl-2-hydroxyindol-3-yl)imino-5-chloro-2-hydroxybenzamide
CID 3532404
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-hydroxy-2,2-diphenylacetamide
CID 1356442

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide (CID 135913127) is trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The InChIKey is XMDRVUPIVUTINL-WROGGSBWSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-29(2,3)21-15-13-20(14-16-21)23-17-24(23)27(33)31-30-26-22-11-7-8-12-25(22)32(28(26)34)18-19-9-5-4-6-10-19/h4-16,23-24,34H,17-18H2,1-3H3/b31-30+/t23-,24+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135913127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).