5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one

C22H21N3O5 — CID 173308818

IUPAC5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(N(OCCO)OCCO)cc2C1=Cc1ccnc2ccccc12
InChIInChI=1S/C22H21N3O5/c26-9-11-29-25(30-12-10-27)16-5-6-21-18(14-16)19(22(28)24-21)13-15-7-8-23-20-4-2-1-3-17(15)20/h1-8,13-14,26-27H,9-12H2,(H,24,28)
InChIKeyMODNWCPMRFIMIM-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.38
Rot. Bonds8

About 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one

5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one (PubChem CID 173308818) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one
PubChem CID173308818
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(N(OCCO)OCCO)cc2C1=Cc1ccnc2ccccc12
InChIInChI=1S/C22H21N3O5/c26-9-11-29-25(30-12-10-27)16-5-6-21-18(14-16)19(22(28)24-21)13-15-7-8-23-20-4-2-1-3-17(15)20/h1-8,13-14,26-27H,9-12H2,(H,24,28)
InChIKeyMODNWCPMRFIMIM-UHFFFAOYSA-N
XLogP2.38
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one (CID 173308818) is 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(N(OCCO)OCCO)cc2C1=Cc1ccnc2ccccc12.
What is the InChIKey of 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one?
The InChIKey is MODNWCPMRFIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-9-11-29-25(30-12-10-27)16-5-6-21-18(14-16)19(22(28)24-21)13-15-7-8-23-20-4-2-1-3-17(15)20/h1-8,13-14,26-27H,9-12H2,(H,24,28).
What are the key properties of 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one?
5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one has a molecular weight of 407.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-hydroxyethoxy)amino]-3-(quinolin-4-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 173308818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).