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

C31H32ClN3O4 — CID 45240232

IUPACmethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C31H32ClN3O4/c1-18-19(2)27(38-3)13-10-21(18)16-35-17-23(15-26(35)31(37)39-4)33-30(36)29-28(20-8-6-5-7-9-20)24-14-22(32)11-12-25(24)34-29/h5-14,23,26,34H,15-17H2,1-4H3,(H,33,36)/t23-,26-/m0/s1
InChIKeyUKHIKAYCEPWDIQ-OZXSUGGESA-N
MW546.07 g/mol
LogP5.66
Rot. Bonds7

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

methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 45240232) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID45240232
Molecular FormulaC31H32ClN3O4
Molecular Weight546.07 g/mol
Exact Mass545.21
IUPAC Namemethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C31H32ClN3O4/c1-18-19(2)27(38-3)13-10-21(18)16-35-17-23(15-26(35)31(37)39-4)33-30(36)29-28(20-8-6-5-7-9-20)24-14-22(32)11-12-25(24)34-29/h5-14,23,26,34H,15-17H2,1-4H3,(H,33,36)/t23-,26-/m0/s1
InChIKeyUKHIKAYCEPWDIQ-OZXSUGGESA-N
XLogP5.66
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 45197094
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-[(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)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758897
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
5-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenyl-1H-indole-2-carboxamide
CID 131932809
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42381725

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of 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) is methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)c(C)c1C.
What is the InChIKey of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is UKHIKAYCEPWDIQ-OZXSUGGESA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-18-19(2)27(38-3)13-10-21(18)16-35-17-23(15-26(35)31(37)39-4)33-30(36)29-28(20-8-6-5-7-9-20)24-14-22(32)11-12-25(24)34-29/h5-14,23,26,34H,15-17H2,1-4H3,(H,33,36)/t23-,26-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 546.07 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45240232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).