N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide

C22H21N3O4 — CID 110344961

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-19(14-5-7-20-18(11-14)25-22(28)13-29-20)6-8-21(27)23-10-9-15-12-24-17-4-2-1-3-16(15)17/h1-5,7,11-12,24H,6,8-10,13H2,(H,23,27)(H,25,28)
InChIKeyABNCVLLCSBPCSW-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.82
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide

N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide (PubChem CID 110344961) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
PubChem CID110344961
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-19(14-5-7-20-18(11-14)25-22(28)13-29-20)6-8-21(27)23-10-9-15-12-24-17-4-2-1-3-16(15)17/h1-5,7,11-12,24H,6,8-10,13H2,(H,23,27)(H,25,28)
InChIKeyABNCVLLCSBPCSW-UHFFFAOYSA-N
XLogP2.82
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide with MolForge

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Related Compounds

4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-phenylethyl)butanamide
CID 110344950
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
2-(1H-indol-3-yl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]acetamide
CID 110746348
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(1H-indol-3-yl)butanamide
CID 55620091
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683064
4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate
CID 7019224
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 8016683
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 110768453

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide (CID 110344961) is N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide is O=C(CCC(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The InChIKey is ABNCVLLCSBPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-19(14-5-7-20-18(11-14)25-22(28)13-29-20)6-8-21(27)23-10-9-15-12-24-17-4-2-1-3-16(15)17/h1-5,7,11-12,24H,6,8-10,13H2,(H,23,27)(H,25,28).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide has a molecular weight of 391.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide is sourced from PubChem (CID 110344961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).