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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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).