[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate

C21H27N3O2 — CID 135967863

IUPAC[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate
SMILESCCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(C(C)C)cc1)CCC2
InChIInChI=1S/C21H27N3O2/c1-5-17-14(4)22-18-7-6-8-19(20(17)18)24-26-21(25)23-16-11-9-15(10-12-16)13(2)3/h9-13,22H,5-8H2,1-4H3,(H,23,25)/b24-19+
InChIKeySMDKDHIRZSCNCD-LYBHJNIJSA-N
MW353.47 g/mol
LogP5.30
Rot. Bonds4

About [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate

[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 135967863) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate
PubChem CID135967863
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate
SMILESCCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(C(C)C)cc1)CCC2
InChIInChI=1S/C21H27N3O2/c1-5-17-14(4)22-18-7-6-8-19(20(17)18)24-26-21(25)23-16-11-9-15(10-12-16)13(2)3/h9-13,22H,5-8H2,1-4H3,(H,23,25)/b24-19+
InChIKeySMDKDHIRZSCNCD-LYBHJNIJSA-N
XLogP5.30
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate (CID 135967863) is [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate is CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(C(C)C)cc1)CCC2.
What is the InChIKey of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is SMDKDHIRZSCNCD-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-17-14(4)22-18-7-6-8-19(20(17)18)24-26-21(25)23-16-11-9-15(10-12-16)13(2)3/h9-13,22H,5-8H2,1-4H3,(H,23,25)/b24-19+.
What are the key properties of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate?
[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 353.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 135967863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).