cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide

C25H29N3O2 — CID 137231616

IUPACcis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
SMILESCCCn1c(O)c(/N=N/C(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C25H29N3O2/c1-5-14-28-21-9-7-6-8-18(21)22(24(28)30)26-27-23(29)20-15-19(20)16-10-12-17(13-11-16)25(2,3)4/h6-13,19-20,30H,5,14-15H2,1-4H3/b27-26+/t19-,20-/m0/s1
InChIKeyROASDQDRFDCFAA-YYNYXNMOSA-N
MW403.53 g/mol
LogP6.47
Rot. Bonds5

About cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide

cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide (PubChem CID 137231616) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
PubChem CID137231616
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Namecis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide
SMILESCCCn1c(O)c(/N=N/C(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C25H29N3O2/c1-5-14-28-21-9-7-6-8-18(21)22(24(28)30)26-27-23(29)20-15-19(20)16-10-12-17(13-11-16)25(2,3)4/h6-13,19-20,30H,5,14-15H2,1-4H3/b27-26+/t19-,20-/m0/s1
InChIKeyROASDQDRFDCFAA-YYNYXNMOSA-N
XLogP6.47
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.47
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

N'-(1-Hexyl-2-oxoindolin-3-ylidene)benzohydrazide
CID 135743701
Bzo-poxizid
CID 2691386
Bzo-chmoxizid
CID 135881485
1-Methyl-3-(phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 2767481
(3Z)-3-[(2-hydroxyphenyl)hydrazinylidene]-1-prop-2-enylindol-2-one
CID 135857069
1-Ethyl-3-hydrazono-1,3-dihydro-indol-2-one
CID 2386107
2-(3-Hydrazono-2-oxo-2,3-dihydro-indol-1-yl)-N-phenyl-acetamide
CID 678592
(E)-N'-(1-methyl-2-oxoindolin-3-ylidene)-2-(p-tolylamino)acetohydrazide
CID 773026
N-(1-Methyl-2-oxo-1,2-dihydro-indol-3-ylidene-hydrazinocarbonylmethyl)-benzamide
CID 821643
1-Allyl-3-(phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 3101769
1-Methyl-3-(o-tolyl-hydrazono)-1,3-dihydro-indol-2-one
CID 3101792
N'-[(3Z)-1-(1-Butyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CID 1581054

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide (CID 137231616) is cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide is CCCn1c(O)c(/N=N/C(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide?
The InChIKey is ROASDQDRFDCFAA-YYNYXNMOSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-5-14-28-21-9-7-6-8-18(21)22(24(28)30)26-27-23(29)20-15-19(20)16-10-12-17(13-11-16)25(2,3)4/h6-13,19-20,30H,5,14-15H2,1-4H3/b27-26+/t19-,20-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide?
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-tert-butylphenyl)-N-(2-hydroxy-1-propylindol-3-yl)iminocyclopropane-1-carboxamide is sourced from PubChem (CID 137231616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).