3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione

C31H37N5O3 — CID 66915898

IUPAC3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
SMILESCCN(CC)CC(=O)N1CC(C)(C)c2ccc(N3C(=O)N(Cc4ccnc5ccccc45)C(C)(C)C3=O)cc21
InChIInChI=1S/C31H37N5O3/c1-7-33(8-2)19-27(37)34-20-30(3,4)24-14-13-22(17-26(24)34)36-28(38)31(5,6)35(29(36)39)18-21-15-16-32-25-12-10-9-11-23(21)25/h9-17H,7-8,18-20H2,1-6H3
InChIKeyJOLMJBCALLEEPM-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.95
Rot. Bonds7

About 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione

3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione (PubChem CID 66915898) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
PubChem CID66915898
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
SMILESCCN(CC)CC(=O)N1CC(C)(C)c2ccc(N3C(=O)N(Cc4ccnc5ccccc45)C(C)(C)C3=O)cc21
InChIInChI=1S/C31H37N5O3/c1-7-33(8-2)19-27(37)34-20-30(3,4)24-14-13-22(17-26(24)34)36-28(38)31(5,6)35(29(36)39)18-21-15-16-32-25-12-10-9-11-23(21)25/h9-17H,7-8,18-20H2,1-6H3
InChIKeyJOLMJBCALLEEPM-UHFFFAOYSA-N
XLogP4.95
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione (CID 66915898) is 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione is CCN(CC)CC(=O)N1CC(C)(C)c2ccc(N3C(=O)N(Cc4ccnc5ccccc45)C(C)(C)C3=O)cc21.
What is the InChIKey of 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is JOLMJBCALLEEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-7-33(8-2)19-27(37)34-20-30(3,4)24-14-13-22(17-26(24)34)36-28(38)31(5,6)35(29(36)39)18-21-15-16-32-25-12-10-9-11-23(21)25/h9-17H,7-8,18-20H2,1-6H3.
What are the key properties of 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione?
3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 527.67 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(diethylamino)acetyl]-3,3-dimethyl-2H-indol-6-yl]-5,5-dimethyl-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 66915898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).