N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C25H32N4O3 — CID 25197002

IUPACN-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)N(C)C#N)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIInChI=1S/C25H32N4O3/c1-4-29(15-24(30)27(2)16-26)25(31)19-6-8-23-21(14-19)20-13-18(5-7-22(20)28(23)3)17-9-11-32-12-10-17/h6,8,14,17-18H,4-5,7,9-13,15H2,1-3H3
InChIKeyKIUKKZPODQDOLP-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.11
Rot. Bonds5

About N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25197002) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25197002
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)N(C)C#N)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIInChI=1S/C25H32N4O3/c1-4-29(15-24(30)27(2)16-26)25(31)19-6-8-23-21(14-19)20-13-18(5-7-22(20)28(23)3)17-9-11-32-12-10-17/h6,8,14,17-18H,4-5,7,9-13,15H2,1-3H3
InChIKeyKIUKKZPODQDOLP-UHFFFAOYSA-N
XLogP3.11
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25197002) is N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)N(C)C#N)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1.
What is the InChIKey of N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is KIUKKZPODQDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-29(15-24(30)27(2)16-26)25(31)19-6-8-23-21(14-19)20-13-18(5-7-22(20)28(23)3)17-9-11-32-12-10-17/h6,8,14,17-18H,4-5,7,9-13,15H2,1-3H3.
What are the key properties of N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25197002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).