3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C25H30N4O3 — CID 131897980

IUPAC3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCCn1c(C)cc2cc(NC(=O)CC3COc4ccc(C(=O)N(C)C)cc4N3C)ccc21
InChIInChI=1S/C25H30N4O3/c1-6-29-16(2)11-18-12-19(8-9-21(18)29)26-24(30)14-20-15-32-23-10-7-17(25(31)27(3)4)13-22(23)28(20)5/h7-13,20H,6,14-15H2,1-5H3,(H,26,30)
InChIKeySESSEFHPNSJVQS-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.90
Rot. Bonds5

About 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 131897980) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID131897980
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCCn1c(C)cc2cc(NC(=O)CC3COc4ccc(C(=O)N(C)C)cc4N3C)ccc21
InChIInChI=1S/C25H30N4O3/c1-6-29-16(2)11-18-12-19(8-9-21(18)29)26-24(30)14-20-15-32-23-10-7-17(25(31)27(3)4)13-22(23)28(20)5/h7-13,20H,6,14-15H2,1-5H3,(H,26,30)
InChIKeySESSEFHPNSJVQS-UHFFFAOYSA-N
XLogP3.90
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 131897980) is 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CCn1c(C)cc2cc(NC(=O)CC3COc4ccc(C(=O)N(C)C)cc4N3C)ccc21.
What is the InChIKey of 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is SESSEFHPNSJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-6-29-16(2)11-18-12-19(8-9-21(18)29)26-24(30)14-20-15-32-23-10-7-17(25(31)27(3)4)13-22(23)28(20)5/h7-13,20H,6,14-15H2,1-5H3,(H,26,30).
What are the key properties of 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethyl-2-methylindol-5-yl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 131897980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).