(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide

C28H35ClFN7O3 — CID 130322318

IUPAC(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILESCN(C)CCN(C)Cc1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C28H35ClFN7O3/c1-34(2)11-12-35(3)16-18-13-19(25(30)21(29)14-18)15-32-26(38)24-9-6-10-36(24)28(40)33-22-17-37(27(31)39)23-8-5-4-7-20(22)23/h4-5,7-8,13-14,17,24H,6,9-12,15-16H2,1-3H3,(H2,31,39)(H,32,38)(H,33,40)/t24-/m0/s1
InChIKeyBRNMTIKECKBZFN-DEOSSOPVSA-N
MW572.09 g/mol
LogP3.67
Rot. Bonds9

About (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 130322318) has the molecular formula C28H35ClFN7O3 and a molecular weight of 572.09 g/mol. Its IUPAC name is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID130322318
Molecular FormulaC28H35ClFN7O3
Molecular Weight572.09 g/mol
Exact Mass571.25
IUPAC Name(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILESCN(C)CCN(C)Cc1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C28H35ClFN7O3/c1-34(2)11-12-35(3)16-18-13-19(25(30)21(29)14-18)15-32-26(38)24-9-6-10-36(24)28(40)33-22-17-37(27(31)39)23-8-5-4-7-20(22)23/h4-5,7-8,13-14,17,24H,6,9-12,15-16H2,1-3H3,(H2,31,39)(H,32,38)(H,33,40)/t24-/m0/s1
InChIKeyBRNMTIKECKBZFN-DEOSSOPVSA-N
XLogP3.67
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.09
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide (CID 130322318) is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide is CN(C)CCN(C)Cc1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1.
What is the InChIKey of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is BRNMTIKECKBZFN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35ClFN7O3/c1-34(2)11-12-35(3)16-18-13-19(25(30)21(29)14-18)15-32-26(38)24-9-6-10-36(24)28(40)33-22-17-37(27(31)39)23-8-5-4-7-20(22)23/h4-5,7-8,13-14,17,24H,6,9-12,15-16H2,1-3H3,(H2,31,39)(H,32,38)(H,33,40)/t24-/m0/s1.
What are the key properties of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 572.09 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130322318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).