methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

C30H30ClN3O5 — CID 45197094

IUPACmethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)cc1OC
InChIInChI=1S/C30H30ClN3O5/c1-37-22-11-9-19(26(15-22)38-2)16-34-17-21(14-25(34)30(36)39-3)32-29(35)28-27(18-7-5-4-6-8-18)23-13-20(31)10-12-24(23)33-28/h4-13,15,21,25,33H,14,16-17H2,1-3H3,(H,32,35)/t21-,25-/m0/s1
InChIKeyMYSMEQFLKGVUFZ-OFVILXPXSA-N
MW548.04 g/mol
LogP5.05
Rot. Bonds8

About methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 45197094) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID45197094
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Namemethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)cc1OC
InChIInChI=1S/C30H30ClN3O5/c1-37-22-11-9-19(26(15-22)38-2)16-34-17-21(14-25(34)30(36)39-3)32-29(35)28-27(18-7-5-4-6-8-18)23-13-20(31)10-12-24(23)33-28/h4-13,15,21,25,33H,14,16-17H2,1-3H3,(H,32,35)/t21-,25-/m0/s1
InChIKeyMYSMEQFLKGVUFZ-OFVILXPXSA-N
XLogP5.05
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 45240232
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 26356342
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 56858652
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42540556
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
5-chloro-N-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1H-indole-2-carboxamide
CID 91094574
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
CID 45488713
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
5-chloro-N-(2-oxopiperidin-3-yl)-3-phenyl-1H-indole-2-carboxamide
CID 70764541
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 45197094) is methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)cc1OC.
What is the InChIKey of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is MYSMEQFLKGVUFZ-OFVILXPXSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-37-22-11-9-19(26(15-22)38-2)16-34-17-21(14-25(34)30(36)39-3)32-29(35)28-27(18-7-5-4-6-8-18)23-13-20(31)10-12-24(23)33-28/h4-13,15,21,25,33H,14,16-17H2,1-3H3,(H,32,35)/t21-,25-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 548.04 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45197094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).