(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide

C25H27ClFN5O4 — CID 130322813

IUPAC(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)n1cc(NC(=O)N2[C@@H](COC)CC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C25H27ClFN5O4/c1-28-24(34)31-13-19(17-7-3-4-9-20(17)31)30-25(35)32-16(14-36-2)10-11-21(32)23(33)29-12-15-6-5-8-18(26)22(15)27/h3-9,13,16,21H,10-12,14H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t16-,21+/m1/s1
InChIKeyOLDPSSIPPDYYMA-IERDGZPVSA-N
MW515.97 g/mol
LogP3.95
Rot. Bonds6

About (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide

(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 130322813) has the molecular formula C25H27ClFN5O4 and a molecular weight of 515.97 g/mol. Its IUPAC name is (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID130322813
Molecular FormulaC25H27ClFN5O4
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC Name(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)n1cc(NC(=O)N2[C@@H](COC)CC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C25H27ClFN5O4/c1-28-24(34)31-13-19(17-7-3-4-9-20(17)31)30-25(35)32-16(14-36-2)10-11-21(32)23(33)29-12-15-6-5-8-18(26)22(15)27/h3-9,13,16,21H,10-12,14H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t16-,21+/m1/s1
InChIKeyOLDPSSIPPDYYMA-IERDGZPVSA-N
XLogP3.95
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide
CID 158234691
3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]indole-1-carboxamide
CID 123462781
(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 134202795
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 118322398
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322319
(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 130322441
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
CID 130301608
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322399

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide (CID 130322813) is (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide is CNC(=O)n1cc(NC(=O)N2[C@@H](COC)CC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21.
What is the InChIKey of (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is OLDPSSIPPDYYMA-IERDGZPVSA-N. The full InChI is InChI=1S/C25H27ClFN5O4/c1-28-24(34)31-13-19(17-7-3-4-9-20(17)31)30-25(35)32-16(14-36-2)10-11-21(32)23(33)29-12-15-6-5-8-18(26)22(15)27/h3-9,13,16,21H,10-12,14H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t16-,21+/m1/s1.
What are the key properties of (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide?
(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 515.97 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130322813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).