6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C23H24N4O4 — CID 59144478

IUPAC6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C)c(C(=O)N3CCC4(CC3)NC(=O)c3cc(N)ccc3O4)[nH]c12
InChIInChI=1S/C23H24N4O4/c1-13-15-4-3-5-18(30-2)20(15)25-19(13)22(29)27-10-8-23(9-11-27)26-21(28)16-12-14(24)6-7-17(16)31-23/h3-7,12,25H,8-11,24H2,1-2H3,(H,26,28)
InChIKeyCHBJMEKYCRQNRZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.82
Rot. Bonds2

About 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144478) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144478
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c(C)c(C(=O)N3CCC4(CC3)NC(=O)c3cc(N)ccc3O4)[nH]c12
InChIInChI=1S/C23H24N4O4/c1-13-15-4-3-5-18(30-2)20(15)25-19(13)22(29)27-10-8-23(9-11-27)26-21(28)16-12-14(24)6-7-17(16)31-23/h3-7,12,25H,8-11,24H2,1-2H3,(H,26,28)
InChIKeyCHBJMEKYCRQNRZ-UHFFFAOYSA-N
XLogP2.82
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-1,2-dihydroquinolin-2-one
CID 5329373
(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 11717680
6-(benzyloxy)-7-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1(9H)-one
CID 16739288
5-methoxy-N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1H-indole-2-carboxamide
CID 122183772
N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide
CID 164613469
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)propan-2-yl]-2-methylpropanamide
CID 10458218
(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(4-methoxypiperidin-1-yl)methanone
CID 11553091
morpholino(5-(3-(piperidin-1-yl)propoxy)-1H-indol-2-yl)methanone
CID 11603156
(5-(1-cyclopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 11653567
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide
CID 42626381
5-hydroxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 73437675
5-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 73437676

Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144478) is 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is COc1cccc2c(C)c(C(=O)N3CCC4(CC3)NC(=O)c3cc(N)ccc3O4)[nH]c12.
What is the InChIKey of 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is CHBJMEKYCRQNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-13-15-4-3-5-18(30-2)20(15)25-19(13)22(29)27-10-8-23(9-11-27)26-21(28)16-12-14(24)6-7-17(16)31-23/h3-7,12,25H,8-11,24H2,1-2H3,(H,26,28).
What are the key properties of 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 420.47 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-(7-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).