2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole

C33H29ClN4O2S2 — CID 59632109

IUPAC2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCC4c4cc5ccccc5[nH]4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C33H29ClN4O2S2/c1-42(39,40)25-10-6-9-23(18-25)32-15-16-33(41-32)31-20-24(36-38(31)29-13-5-3-11-26(29)34)21-37-17-7-14-30(37)28-19-22-8-2-4-12-27(22)35-28/h2-6,8-13,15-16,18-20,30,35H,7,14,17,21H2,1H3
InChIKeyNGJWSLFTEYVGQN-UHFFFAOYSA-N
MW613.21 g/mol
LogP8.14
Rot. Bonds7

About 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole

2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole (PubChem CID 59632109) has the molecular formula C33H29ClN4O2S2 and a molecular weight of 613.21 g/mol. Its IUPAC name is 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole.

Molecular Properties

Compound Name2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
PubChem CID59632109
Molecular FormulaC33H29ClN4O2S2
Molecular Weight613.21 g/mol
Exact Mass612.14
IUPAC Name2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCC4c4cc5ccccc5[nH]4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C33H29ClN4O2S2/c1-42(39,40)25-10-6-9-23(18-25)32-15-16-33(41-32)31-20-24(36-38(31)29-13-5-3-11-26(29)34)21-37-17-7-14-30(37)28-19-22-8-2-4-12-27(22)35-28/h2-6,8-13,15-16,18-20,30,35H,7,14,17,21H2,1H3
InChIKeyNGJWSLFTEYVGQN-UHFFFAOYSA-N
XLogP8.14
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.21
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?
The IUPAC name of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole (CID 59632109) is 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole.
What is the SMILES notation for 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?
The canonical SMILES for 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCC4c4cc5ccccc5[nH]4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?
The InChIKey is NGJWSLFTEYVGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O2S2/c1-42(39,40)25-10-6-9-23(18-25)32-15-16-33(41-32)31-20-24(36-38(31)29-13-5-3-11-26(29)34)21-37-17-7-14-30(37)28-19-22-8-2-4-12-27(22)35-28/h2-6,8-13,15-16,18-20,30,35H,7,14,17,21H2,1H3.
What are the key properties of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?
2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole has a molecular weight of 613.21 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole is sourced from PubChem (CID 59632109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).