(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide

C20H24N4O2 — CID 11210348

IUPAC(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESNC1CCC(NC(=O)/C=C2\CCNC(=O)c3[nH]c4ccccc4c32)CC1
InChIInChI=1S/C20H24N4O2/c21-13-5-7-14(8-6-13)23-17(25)11-12-9-10-22-20(26)19-18(12)15-3-1-2-4-16(15)24-19/h1-4,11,13-14,24H,5-10,21H2,(H,22,26)(H,23,25)/b12-11+
InChIKeyZNSKENIKKLYXRK-VAWYXSNFSA-N
MW352.44 g/mol
LogP2.07
Rot. Bonds2

About (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide

(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (PubChem CID 11210348) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
PubChem CID11210348
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESNC1CCC(NC(=O)/C=C2\CCNC(=O)c3[nH]c4ccccc4c32)CC1
InChIInChI=1S/C20H24N4O2/c21-13-5-7-14(8-6-13)23-17(25)11-12-9-10-22-20(26)19-18(12)15-3-1-2-4-16(15)24-19/h1-4,11,13-14,24H,5-10,21H2,(H,22,26)(H,23,25)/b12-11+
InChIKeyZNSKENIKKLYXRK-VAWYXSNFSA-N
XLogP2.07
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The IUPAC name of (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (CID 11210348) is (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.
What is the SMILES notation for (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The canonical SMILES for (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is NC1CCC(NC(=O)/C=C2\CCNC(=O)c3[nH]c4ccccc4c32)CC1.
What is the InChIKey of (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The InChIKey is ZNSKENIKKLYXRK-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-13-5-7-14(8-6-13)23-17(25)11-12-9-10-22-20(26)19-18(12)15-3-1-2-4-16(15)24-19/h1-4,11,13-14,24H,5-10,21H2,(H,22,26)(H,23,25)/b12-11+.
What are the key properties of (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide has a molecular weight of 352.44 g/mol, XLogP of 2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is sourced from PubChem (CID 11210348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).