(2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide

C28H29ClFN3O4 — CID 118323418

IUPAC(2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC[C@@H](OCC3CC3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C28H29ClFN3O4/c1-17(34)21-14-32(23-8-3-2-6-20(21)23)15-25(35)33-12-11-24(37-16-18-9-10-18)27(33)28(36)31-13-19-5-4-7-22(29)26(19)30/h2-8,14,18,24,27H,9-13,15-16H2,1H3,(H,31,36)/t24-,27+/m1/s1
InChIKeySMKKKCAUNPWJSC-SQHAQQRYSA-N
MW526.01 g/mol
LogP4.35
Rot. Bonds9

About (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide

(2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide (PubChem CID 118323418) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide
PubChem CID118323418
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC Name(2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC[C@@H](OCC3CC3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C28H29ClFN3O4/c1-17(34)21-14-32(23-8-3-2-6-20(21)23)15-25(35)33-12-11-24(37-16-18-9-10-18)27(33)28(36)31-13-19-5-4-7-22(29)26(19)30/h2-8,14,18,24,27H,9-13,15-16H2,1H3,(H,31,36)/t24-,27+/m1/s1
InChIKeySMKKKCAUNPWJSC-SQHAQQRYSA-N
XLogP4.35
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide (CID 118323418) is (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC[C@@H](OCC3CC3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide?
The InChIKey is SMKKKCAUNPWJSC-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-17(34)21-14-32(23-8-3-2-6-20(21)23)15-25(35)33-12-11-24(37-16-18-9-10-18)27(33)28(36)31-13-19-5-4-7-22(29)26(19)30/h2-8,14,18,24,27H,9-13,15-16H2,1H3,(H,31,36)/t24-,27+/m1/s1.
What are the key properties of (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide?
(2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide has a molecular weight of 526.01 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).