N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride

C71H82Cl3N11O10S — CID 162018814

IUPACN-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C(=O)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccccc2)C1.CNC1CCN(C(=O)c2ccccc2)C1.O=C(Cl)c1c[nH]c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=C(c1ccccc1)N1CCNCC1.O=S(Cl)Cl
InChIInChI=1S/C21H21N3O2.C12H16N2O.C11H14N2O.C9H6ClNO.C9H18N2O2.C9H7NO2.Cl2OS/c1-23(21(26)18-13-22-19-10-6-5-9-17(18)19)16-11-12-24(14-16)20(25)15-7-3-2-4-8-15;1-13-11-7-8-14(9-11)12(15)10-5-3-2-4-6-10;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;10-9(12)7-5-11-8-4-2-1-3-6(7)8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;11-9(12)7-5-10-8-4-2-1-3-6(7)8;1-4(2)3/h2-10,13,16,22H,11-12,14H2,1H3;2-6,11,13H,7-9H2,1H3;1-5,12H,6-9H2;1-5,11H;10H,4-7H2,1-3H3;1-5,10H,(H,11,12);
InChIKeyYUMANGZFGDFHBF-UHFFFAOYSA-N
MW1387.93 g/mol
LogP11.29
Rot. Bonds8

About N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride

N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride (PubChem CID 162018814) has the molecular formula C71H82Cl3N11O10S and a molecular weight of 1387.93 g/mol. Its IUPAC name is N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride.

Molecular Properties

Compound NameN-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride
PubChem CID162018814
Molecular FormulaC71H82Cl3N11O10S
Molecular Weight1387.93 g/mol
Exact Mass1385.50
IUPAC NameN-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C(=O)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccccc2)C1.CNC1CCN(C(=O)c2ccccc2)C1.O=C(Cl)c1c[nH]c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=C(c1ccccc1)N1CCNCC1.O=S(Cl)Cl
InChIInChI=1S/C21H21N3O2.C12H16N2O.C11H14N2O.C9H6ClNO.C9H18N2O2.C9H7NO2.Cl2OS/c1-23(21(26)18-13-22-19-10-6-5-9-17(18)19)16-11-12-24(14-16)20(25)15-7-3-2-4-8-15;1-13-11-7-8-14(9-11)12(15)10-5-3-2-4-6-10;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;10-9(12)7-5-11-8-4-2-1-3-6(7)8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;11-9(12)7-5-10-8-4-2-1-3-6(7)8;1-4(2)3/h2-10,13,16,22H,11-12,14H2,1H3;2-6,11,13H,7-9H2,1H3;1-5,12H,6-9H2;1-5,11H;10H,4-7H2,1-3H3;1-5,10H,(H,11,12);
InChIKeyYUMANGZFGDFHBF-UHFFFAOYSA-N
XLogP11.29
TPSA265.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001387.93
LogP ≤ 511.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride?
The IUPAC name of N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride (CID 162018814) is N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride.
What is the SMILES notation for N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride?
The canonical SMILES for N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride is CC(C)(C)OC(=O)N1CCNCC1.CN(C(=O)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccccc2)C1.CNC1CCN(C(=O)c2ccccc2)C1.O=C(Cl)c1c[nH]c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=C(c1ccccc1)N1CCNCC1.O=S(Cl)Cl.
What is the InChIKey of N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride?
The InChIKey is YUMANGZFGDFHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C12H16N2O.C11H14N2O.C9H6ClNO.C9H18N2O2.C9H7NO2.Cl2OS/c1-23(21(26)18-13-22-19-10-6-5-9-17(18)19)16-11-12-24(14-16)20(25)15-7-3-2-4-8-15;1-13-11-7-8-14(9-11)12(15)10-5-3-2-4-6-10;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;10-9(12)7-5-11-8-4-2-1-3-6(7)8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;11-9(12)7-5-10-8-4-2-1-3-6(7)8;1-4(2)3/h2-10,13,16,22H,11-12,14H2,1H3;2-6,11,13H,7-9H2,1H3;1-5,12H,6-9H2;1-5,11H;10H,4-7H2,1-3H3;1-5,10H,(H,11,12);.
What are the key properties of N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride?
N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride has a molecular weight of 1387.93 g/mol, XLogP of 11.29, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzoylpyrrolidin-3-yl)-N-methyl-1H-indole-3-carboxamide;tert-butyl piperazine-1-carboxylate;1H-indole-3-carbonyl chloride;1H-indole-3-carboxylic acid;[3-(methylamino)pyrrolidin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone;thionyl dichloride is sourced from PubChem (CID 162018814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).