[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate

C28H28N2O4 — CID 175362652

IUPAC[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1COC(=O)[C@@H]1CCCN1
InChIInChI=1S/C28H28N2O4/c1-33-26-17-20(12-13-21(26)18-34-28(32)24-10-6-15-29-24)27(31)30-16-14-23-22(9-5-11-25(23)30)19-7-3-2-4-8-19/h2-5,7-9,11-13,17,24,29H,6,10,14-16,18H2,1H3/t24-/m0/s1
InChIKeyAPACXICPDULOGD-DEOSSOPVSA-N
MW456.54 g/mol
LogP4.36
Rot. Bonds6

About [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate

[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175362652) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID175362652
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1COC(=O)[C@@H]1CCCN1
InChIInChI=1S/C28H28N2O4/c1-33-26-17-20(12-13-21(26)18-34-28(32)24-10-6-15-29-24)27(31)30-16-14-23-22(9-5-11-25(23)30)19-7-3-2-4-8-19/h2-5,7-9,11-13,17,24,29H,6,10,14-16,18H2,1H3/t24-/m0/s1
InChIKeyAPACXICPDULOGD-DEOSSOPVSA-N
XLogP4.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenyl-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 174895867
2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide
CID 175168661
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
CID 162674486
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190
(5S)-5-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 129398640
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
N-[2-[[2-methyl-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethyl]acetamide
CID 162676079
(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
CID 140666594
[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 175353107
(4-phenyl-2,3-dihydroindol-1-yl)-[(3S)-pyrrolidin-3-yl]methanone
CID 174921124
(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 175698332
formaldehyde;[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 174951515

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175362652) is [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate is COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1COC(=O)[C@@H]1CCCN1.
What is the InChIKey of [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is APACXICPDULOGD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-33-26-17-20(12-13-21(26)18-34-28(32)24-10-6-15-29-24)27(31)30-16-14-23-22(9-5-11-25(23)30)19-7-3-2-4-8-19/h2-5,7-9,11-13,17,24,29H,6,10,14-16,18H2,1H3/t24-/m0/s1.
What are the key properties of [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate?
[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175362652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).