N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide

C27H35N3O3 — CID 4047713

IUPACN-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C27H35N3O3/c1-18-7-12-23-21(15-18)22-16-28(5)14-13-24(22)30(23)25(31)17-33-20-10-8-19(9-11-20)29(6)26(32)27(2,3)4/h7-12,15,22,24H,13-14,16-17H2,1-6H3
InChIKeyKQAFMCZKNKXFKS-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.22
Rot. Bonds4

About N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide

N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide (PubChem CID 4047713) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide
PubChem CID4047713
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C27H35N3O3/c1-18-7-12-23-21(15-18)22-16-28(5)14-13-24(22)30(23)25(31)17-33-20-10-8-19(9-11-20)29(6)26(32)27(2,3)4/h7-12,15,22,24H,13-14,16-17H2,1-6H3
InChIKeyKQAFMCZKNKXFKS-UHFFFAOYSA-N
XLogP4.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide?
The IUPAC name of N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide (CID 4047713) is N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide?
The InChIKey is KQAFMCZKNKXFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18-7-12-23-21(15-18)22-16-28(5)14-13-24(22)30(23)25(31)17-33-20-10-8-19(9-11-20)29(6)26(32)27(2,3)4/h7-12,15,22,24H,13-14,16-17H2,1-6H3.
What are the key properties of N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide?
N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide has a molecular weight of 449.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethoxy]phenyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 4047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).