N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide

C25H28ClN5O2 — CID 22122558

IUPACN-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1OCCCCN(C)C
InChIInChI=1S/C25H28ClN5O2/c1-4-24(32)29-21-14-19-20(15-23(21)33-12-6-5-10-30(2)3)27-16-28-25(19)31-11-9-17-7-8-18(26)13-22(17)31/h4,7-8,13-16H,1,5-6,9-12H2,2-3H3,(H,29,32)
InChIKeyVLHZRHXPXNWUSB-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.82
Rot. Bonds9

About N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 22122558) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID22122558
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC NameN-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1OCCCCN(C)C
InChIInChI=1S/C25H28ClN5O2/c1-4-24(32)29-21-14-19-20(15-23(21)33-12-6-5-10-30(2)3)27-16-28-25(19)31-11-9-17-7-8-18(26)13-22(17)31/h4,7-8,13-16H,1,5-6,9-12H2,2-3H3,(H,29,32)
InChIKeyVLHZRHXPXNWUSB-UHFFFAOYSA-N
XLogP4.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide (CID 22122558) is N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1OCCCCN(C)C.
What is the InChIKey of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is VLHZRHXPXNWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-4-24(32)29-21-14-19-20(15-23(21)33-12-6-5-10-30(2)3)27-16-28-25(19)31-11-9-17-7-8-18(26)13-22(17)31/h4,7-8,13-16H,1,5-6,9-12H2,2-3H3,(H,29,32).
What are the key properties of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 465.99 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 22122558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).