(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H25N3O3 — CID 9088795

IUPAC(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)Cn2c(C)cc3ccccc32)c2ccccc2O1
InChIInChI=1S/C23H25N3O3/c1-3-12-24-23(28)21-14-26(19-10-6-7-11-20(19)29-21)22(27)15-25-16(2)13-17-8-4-5-9-18(17)25/h4-11,13,21H,3,12,14-15H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyKEVHHSOXZTXGKT-NRFANRHFSA-N
MW391.47 g/mol
LogP3.27
Rot. Bonds5

About (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9088795) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9088795
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)Cn2c(C)cc3ccccc32)c2ccccc2O1
InChIInChI=1S/C23H25N3O3/c1-3-12-24-23(28)21-14-26(19-10-6-7-11-20(19)29-21)22(27)15-25-16(2)13-17-8-4-5-9-18(17)25/h4-11,13,21H,3,12,14-15H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyKEVHHSOXZTXGKT-NRFANRHFSA-N
XLogP3.27
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9088795) is (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)Cn2c(C)cc3ccccc32)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KEVHHSOXZTXGKT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-12-24-23(28)21-14-26(19-10-6-7-11-20(19)29-21)22(27)15-25-16(2)13-17-8-4-5-9-18(17)25/h4-11,13,21H,3,12,14-15H2,1-2H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9088795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).