(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C26H29N3O4 — CID 70857731

IUPAC(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C(O)c3ccc(OCCCN(C)C)cc3)c21
InChIInChI=1S/C26H29N3O4/c1-29(2)14-5-15-33-18-10-8-17(9-11-18)25(30)19-6-4-7-21-24(19)20(26(31)28-21)16-22-23(32-3)12-13-27-22/h4,6-13,16,25,27,30H,5,14-15H2,1-3H3,(H,28,31)/b20-16-
InChIKeyKYNPLBFNEFCEGB-SILNSSARSA-N
MW447.54 g/mol
LogP3.93
Rot. Bonds9

About (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 70857731) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID70857731
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C(O)c3ccc(OCCCN(C)C)cc3)c21
InChIInChI=1S/C26H29N3O4/c1-29(2)14-5-15-33-18-10-8-17(9-11-18)25(30)19-6-4-7-21-24(19)20(26(31)28-21)16-22-23(32-3)12-13-27-22/h4,6-13,16,25,27,30H,5,14-15H2,1-3H3,(H,28,31)/b20-16-
InChIKeyKYNPLBFNEFCEGB-SILNSSARSA-N
XLogP3.93
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 70857731) is (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C(O)c3ccc(OCCCN(C)C)cc3)c21.
What is the InChIKey of (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is KYNPLBFNEFCEGB-SILNSSARSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-29(2)14-5-15-33-18-10-8-17(9-11-18)25(30)19-6-4-7-21-24(19)20(26(31)28-21)16-22-23(32-3)12-13-27-22/h4,6-13,16,25,27,30H,5,14-15H2,1-3H3,(H,28,31)/b20-16-.
What are the key properties of (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 70857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).