(4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

C27H34N4O2 — CID 11797644

IUPAC(4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-19(22-5-3-2-4-6-22)28-15-21-9-11-31(17-21)12-10-23-16-29-26-8-7-20(14-25(23)26)13-24-18-33-27(32)30-24/h2-8,14,16,19,21,24,28-29H,9-13,15,17-18H2,1H3,(H,30,32)/t19-,21-,24-/m0/s1
InChIKeyIKUAJUBZHRXQPW-PTLVVNQVSA-N
MW446.60 g/mol
LogP4.03
Rot. Bonds9

About (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

(4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 11797644) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID11797644
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-19(22-5-3-2-4-6-22)28-15-21-9-11-31(17-21)12-10-23-16-29-26-8-7-20(14-25(23)26)13-24-18-33-27(32)30-24/h2-8,14,16,19,21,24,28-29H,9-13,15,17-18H2,1H3,(H,30,32)/t19-,21-,24-/m0/s1
InChIKeyIKUAJUBZHRXQPW-PTLVVNQVSA-N
XLogP4.03
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 11797644) is (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1.
What is the InChIKey of (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is IKUAJUBZHRXQPW-PTLVVNQVSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19(22-5-3-2-4-6-22)28-15-21-9-11-31(17-21)12-10-23-16-29-26-8-7-20(14-25(23)26)13-24-18-33-27(32)30-24/h2-8,14,16,19,21,24,28-29H,9-13,15,17-18H2,1H3,(H,30,32)/t19-,21-,24-/m0/s1.
What are the key properties of (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
(4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 446.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3-[2-[(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11797644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).