ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate

C23H25N3O3 — CID 118089034

IUPACethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3c3ccccc3)ccc2n1C
InChIInChI=1S/C23H25N3O3/c1-3-29-23(28)20-14-16-13-17(9-10-19(16)26(20)2)25-22(27)21-18(11-12-24-21)15-7-5-4-6-8-15/h4-10,13-14,18,21,24H,3,11-12H2,1-2H3,(H,25,27)/t18-,21-/m0/s1
InChIKeyUGOZAPPHRUNFBR-RXVVDRJESA-N
MW391.47 g/mol
LogP3.44
Rot. Bonds5

About ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate

ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate (PubChem CID 118089034) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
PubChem CID118089034
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3c3ccccc3)ccc2n1C
InChIInChI=1S/C23H25N3O3/c1-3-29-23(28)20-14-16-13-17(9-10-19(16)26(20)2)25-22(27)21-18(11-12-24-21)15-7-5-4-6-8-15/h4-10,13-14,18,21,24H,3,11-12H2,1-2H3,(H,25,27)/t18-,21-/m0/s1
InChIKeyUGOZAPPHRUNFBR-RXVVDRJESA-N
XLogP3.44
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate (CID 118089034) is ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3c3ccccc3)ccc2n1C.
What is the InChIKey of ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate?
The InChIKey is UGOZAPPHRUNFBR-RXVVDRJESA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-29-23(28)20-14-16-13-17(9-10-19(16)26(20)2)25-22(27)21-18(11-12-24-21)15-7-5-4-6-8-15/h4-10,13-14,18,21,24H,3,11-12H2,1-2H3,(H,25,27)/t18-,21-/m0/s1.
What are the key properties of ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate?
ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate is sourced from PubChem (CID 118089034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).