6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde

C29H30Cl2N2O4 — CID 143646835

IUPAC6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde
SMILESC=O.CC(C)c1cccc(N2CCOCC2)c1OC1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C28H28Cl2N2O3.CH2O/c1-18(2)22-7-4-8-25(32-11-13-34-14-12-32)26(22)35-28(17-19-5-3-6-20(29)15-19)23-10-9-21(30)16-24(23)31-27(28)33;1-2/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,31,33);1H2
InChIKeyBEOMGZLLIQEFPT-UHFFFAOYSA-N
MW541.48 g/mol
LogP6.24
Rot. Bonds6

About 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde

6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde (PubChem CID 143646835) has the molecular formula C29H30Cl2N2O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde.

Molecular Properties

Compound Name6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde
PubChem CID143646835
Molecular FormulaC29H30Cl2N2O4
Molecular Weight541.48 g/mol
Exact Mass540.16
IUPAC Name6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde
SMILESC=O.CC(C)c1cccc(N2CCOCC2)c1OC1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C28H28Cl2N2O3.CH2O/c1-18(2)22-7-4-8-25(32-11-13-34-14-12-32)26(22)35-28(17-19-5-3-6-20(29)15-19)23-10-9-21(30)16-24(23)31-27(28)33;1-2/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,31,33);1H2
InChIKeyBEOMGZLLIQEFPT-UHFFFAOYSA-N
XLogP6.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde?
The IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde (CID 143646835) is 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde.
What is the SMILES notation for 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde?
The canonical SMILES for 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde is C=O.CC(C)c1cccc(N2CCOCC2)c1OC1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde?
The InChIKey is BEOMGZLLIQEFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O3.CH2O/c1-18(2)22-7-4-8-25(32-11-13-34-14-12-32)26(22)35-28(17-19-5-3-6-20(29)15-19)23-10-9-21(30)16-24(23)31-27(28)33;1-2/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,31,33);1H2.
What are the key properties of 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde?
6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde has a molecular weight of 541.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-6-propan-2-ylphenoxy)-1H-indol-2-one;formaldehyde is sourced from PubChem (CID 143646835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).