3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one

About 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one

3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one (PubChem CID 72509885) has the molecular formula C31H32Cl2N4O3S and a molecular weight of 611.60 g/mol. Its IUPAC name is 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one.

Molecular Properties

Compound Name	3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one
PubChem CID	72509885
Molecular Formula	C31H32Cl2N4O3S
Molecular Weight	611.60 g/mol
Exact Mass	610.16
IUPAC Name	3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one
SMILES	Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCN(CC2CC2)CC1
InChI	InChI=1S/C31H32Cl2N4O3S/c1-18-28(34-19(2)29(18)31(39)37-12-10-36(11-13-37)16-20-6-7-20)15-23-22-14-21(8-9-27(22)35-30(23)38)41(40)17-24-25(32)4-3-5-26(24)33/h3-5,8-9,14-15,20,34H,6-7,10-13,16-17H2,1-2H3,(H,35,38)
InChIKey	PQXXGFJACMQXER-UHFFFAOYSA-N
XLogP	5.91
TPSA	85.51 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one?

The IUPAC name of 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one (CID 72509885) is 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one.

What is the SMILES notation for 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one?

The canonical SMILES for 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCN(CC2CC2)CC1.

What is the InChIKey of 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one?

The InChIKey is PQXXGFJACMQXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O3S/c1-18-28(34-19(2)29(18)31(39)37-12-10-36(11-13-37)16-20-6-7-20)15-23-22-14-21(8-9-27(22)35-30(23)38)41(40)17-24-25(32)4-3-5-26(24)33/h3-5,8-9,14-15,20,34H,6-7,10-13,16-17H2,1-2H3,(H,35,38).

What are the key properties of 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one?

3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one has a molecular weight of 611.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one is sourced from PubChem (CID 72509885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).