1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine

C66H72Cl2N8O4 — CID 157460746

IUPAC1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine
SMILESC1CCNC1.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C34H35ClN4O3.C28H28ClN3O.C4H9N/c1-22-21-39(23(2)20-38(22)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25)33(41)27-17-26-28(19-36-30(26)18-29(27)35)32(40)34(42)37-15-9-10-16-37;1-19-18-32(28(33)24-15-23-13-14-30-26(23)16-25(24)29)20(2)17-31(19)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-2-4-5-3-1/h3-8,11-14,17-19,22-23,31,36H,9-10,15-16,20-21H2,1-2H3;3-16,19-20,27,30H,17-18H2,1-2H3;5H,1-4H2/t22-,23+;19-,20+;/m00./s1
InChIKeyBTWVUWHRLDFVQY-VAYKVVHDSA-N
MW1112.26 g/mol
LogP12.47
Rot. Bonds10

About 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine

1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine (PubChem CID 157460746) has the molecular formula C66H72Cl2N8O4 and a molecular weight of 1112.26 g/mol. Its IUPAC name is 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine.

Molecular Properties

Compound Name1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine
PubChem CID157460746
Molecular FormulaC66H72Cl2N8O4
Molecular Weight1112.26 g/mol
Exact Mass1110.51
IUPAC Name1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine
SMILESC1CCNC1.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C34H35ClN4O3.C28H28ClN3O.C4H9N/c1-22-21-39(23(2)20-38(22)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25)33(41)27-17-26-28(19-36-30(26)18-29(27)35)32(40)34(42)37-15-9-10-16-37;1-19-18-32(28(33)24-15-23-13-14-30-26(23)16-25(24)29)20(2)17-31(19)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-2-4-5-3-1/h3-8,11-14,17-19,22-23,31,36H,9-10,15-16,20-21H2,1-2H3;3-16,19-20,27,30H,17-18H2,1-2H3;5H,1-4H2/t22-,23+;19-,20+;/m00./s1
InChIKeyBTWVUWHRLDFVQY-VAYKVVHDSA-N
XLogP12.47
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.26
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine?
The IUPAC name of 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine (CID 157460746) is 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine.
What is the SMILES notation for 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine?
The canonical SMILES for 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine is C1CCNC1.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl.
What is the InChIKey of 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine?
The InChIKey is BTWVUWHRLDFVQY-VAYKVVHDSA-N. The full InChI is InChI=1S/C34H35ClN4O3.C28H28ClN3O.C4H9N/c1-22-21-39(23(2)20-38(22)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25)33(41)27-17-26-28(19-36-30(26)18-29(27)35)32(40)34(42)37-15-9-10-16-37;1-19-18-32(28(33)24-15-23-13-14-30-26(23)16-25(24)29)20(2)17-31(19)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-2-4-5-3-1/h3-8,11-14,17-19,22-23,31,36H,9-10,15-16,20-21H2,1-2H3;3-16,19-20,27,30H,17-18H2,1-2H3;5H,1-4H2/t22-,23+;19-,20+;/m00./s1.
What are the key properties of 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine?
1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine has a molecular weight of 1112.26 g/mol, XLogP of 12.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-chloro-1H-indol-5-yl)methanone;pyrrolidine is sourced from PubChem (CID 157460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).