ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

C32H39FN4O4 — CID 118101000

IUPACethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc2n1C
InChIInChI=1S/C32H39FN4O4/c1-3-41-32(40)28-18-23-17-24(13-14-27(23)36(28)2)35-30(38)29-25(20-7-5-4-6-8-20)15-16-37(29)31(39)22-11-9-21(10-12-22)26(34)19-33/h4-8,13-14,17-18,21-22,25-26,29H,3,9-12,15-16,19,34H2,1-2H3,(H,35,38)/t21?,22?,25-,26?,29-/m0/s1
InChIKeyPINFZBVAFBSFIH-TYJAPHLOSA-N
MW562.69 g/mol
LogP4.78
Rot. Bonds8

About ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (PubChem CID 118101000) has the molecular formula C32H39FN4O4 and a molecular weight of 562.69 g/mol. Its IUPAC name is ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
PubChem CID118101000
Molecular FormulaC32H39FN4O4
Molecular Weight562.69 g/mol
Exact Mass562.30
IUPAC Nameethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc2n1C
InChIInChI=1S/C32H39FN4O4/c1-3-41-32(40)28-18-23-17-24(13-14-27(23)36(28)2)35-30(38)29-25(20-7-5-4-6-8-20)15-16-37(29)31(39)22-11-9-21(10-12-22)26(34)19-33/h4-8,13-14,17-18,21-22,25-26,29H,3,9-12,15-16,19,34H2,1-2H3,(H,35,38)/t21?,22?,25-,26?,29-/m0/s1
InChIKeyPINFZBVAFBSFIH-TYJAPHLOSA-N
XLogP4.78
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (CID 118101000) is ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc2n1C.
What is the InChIKey of ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The InChIKey is PINFZBVAFBSFIH-TYJAPHLOSA-N. The full InChI is InChI=1S/C32H39FN4O4/c1-3-41-32(40)28-18-23-17-24(13-14-27(23)36(28)2)35-30(38)29-25(20-7-5-4-6-8-20)15-16-37(29)31(39)22-11-9-21(10-12-22)26(34)19-33/h4-8,13-14,17-18,21-22,25-26,29H,3,9-12,15-16,19,34H2,1-2H3,(H,35,38)/t21?,22?,25-,26?,29-/m0/s1.
What are the key properties of ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 118101000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).