[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate

C26H33N5O3 — CID 143388449

IUPAC[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate
SMILESCC/C(=N\OC(C)C)C(=O)O/N=C1/c2c(n(C)c3ccccc23)CCCC1Cn1ccnc1C
InChIInChI=1S/C26H33N5O3/c1-6-21(28-33-17(2)3)26(32)34-29-25-19(16-31-15-14-27-18(31)4)10-9-13-23-24(25)20-11-7-8-12-22(20)30(23)5/h7-8,11-12,14-15,17,19H,6,9-10,13,16H2,1-5H3/b28-21+,29-25+
InChIKeyRCWPKPGUZCWOAE-UGGJORNKSA-N
MW463.58 g/mol
LogP4.77
Rot. Bonds7

About [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate

[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate (PubChem CID 143388449) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate.

Molecular Properties

Compound Name[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate
PubChem CID143388449
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate
SMILESCC/C(=N\OC(C)C)C(=O)O/N=C1/c2c(n(C)c3ccccc23)CCCC1Cn1ccnc1C
InChIInChI=1S/C26H33N5O3/c1-6-21(28-33-17(2)3)26(32)34-29-25-19(16-31-15-14-27-18(31)4)10-9-13-23-24(25)20-11-7-8-12-22(20)30(23)5/h7-8,11-12,14-15,17,19H,6,9-10,13,16H2,1-5H3/b28-21+,29-25+
InChIKeyRCWPKPGUZCWOAE-UGGJORNKSA-N
XLogP4.77
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate?
The IUPAC name of [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate (CID 143388449) is [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate.
What is the SMILES notation for [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate?
The canonical SMILES for [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate is CC/C(=N\OC(C)C)C(=O)O/N=C1/c2c(n(C)c3ccccc23)CCCC1Cn1ccnc1C.
What is the InChIKey of [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate?
The InChIKey is RCWPKPGUZCWOAE-UGGJORNKSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-6-21(28-33-17(2)3)26(32)34-29-25-19(16-31-15-14-27-18(31)4)10-9-13-23-24(25)20-11-7-8-12-22(20)30(23)5/h7-8,11-12,14-15,17,19H,6,9-10,13,16H2,1-5H3/b28-21+,29-25+.
What are the key properties of [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate?
[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate has a molecular weight of 463.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate is sourced from PubChem (CID 143388449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).