3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one

C24H29N3O2 — CID 57315504

IUPAC3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one
SMILESCC1CCCc2[nH]c(C=C3C(=O)Nc4ccc(CCN5CCOCC5)cc43)cc21
InChIInChI=1S/C24H29N3O2/c1-16-3-2-4-22-19(16)14-18(25-22)15-21-20-13-17(5-6-23(20)26-24(21)28)7-8-27-9-11-29-12-10-27/h5-6,13-16,25H,2-4,7-12H2,1H3,(H,26,28)
InChIKeyBHBXXKBYRQVPCF-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.82
Rot. Bonds4

About 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one

3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one (PubChem CID 57315504) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one
PubChem CID57315504
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one
SMILESCC1CCCc2[nH]c(C=C3C(=O)Nc4ccc(CCN5CCOCC5)cc43)cc21
InChIInChI=1S/C24H29N3O2/c1-16-3-2-4-22-19(16)14-18(25-22)15-21-20-13-17(5-6-23(20)26-24(21)28)7-8-27-9-11-29-12-10-27/h5-6,13-16,25H,2-4,7-12H2,1H3,(H,26,28)
InChIKeyBHBXXKBYRQVPCF-UHFFFAOYSA-N
XLogP3.82
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid
CID 57097106
5-chloro-3-[(4-ethyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57262943
3-methyl-2-[(Z)-[5-(methylsulfonylmethyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-(2-morpholin-4-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 58544045
(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]methylidene]-5-[(2-oxopyrrolidin-3-yl)methyl]-1H-indol-2-one
CID 141246286
3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
CID 72651848
3-[(4-ethyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 57269263
4,6-dimethoxy-3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57222245
3-[2-[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 87213967
1-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]pyrrolidine-2,5-dione
CID 66636228
3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-indol-2-one
CID 66636569
N-(2-hydroxyethyl)-3-[[3-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 74058369
2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 66606630

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one?
The IUPAC name of 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one (CID 57315504) is 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one?
The canonical SMILES for 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one is CC1CCCc2[nH]c(C=C3C(=O)Nc4ccc(CCN5CCOCC5)cc43)cc21.
What is the InChIKey of 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one?
The InChIKey is BHBXXKBYRQVPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16-3-2-4-22-19(16)14-18(25-22)15-21-20-13-17(5-6-23(20)26-24(21)28)7-8-27-9-11-29-12-10-27/h5-6,13-16,25H,2-4,7-12H2,1H3,(H,26,28).
What are the key properties of 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one?
3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one has a molecular weight of 391.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(2-morpholin-4-ylethyl)-1H-indol-2-one is sourced from PubChem (CID 57315504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).