(3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile

C28H33N5O3 — CID 90232191

IUPAC(3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile
SMILESC[C@@H]1CN(CC(=O)N2C[C@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C28H33N5O3/c1-20-17-32(25(16-30-20)27(35)31-10-12-36-13-11-31)18-26(34)33-19-28(2,22-6-4-3-5-7-22)23-9-8-21(15-29)14-24(23)33/h3-9,14,20,25,30H,10-13,16-19H2,1-2H3/t20-,25-,28-/m1/s1
InChIKeyHCWUWDXVZPKWTB-NMJGOYCLSA-N
MW487.60 g/mol
LogP1.73
Rot. Bonds4

About (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile

(3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile (PubChem CID 90232191) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile.

Molecular Properties

Compound Name(3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile
PubChem CID90232191
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile
SMILESC[C@@H]1CN(CC(=O)N2C[C@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C28H33N5O3/c1-20-17-32(25(16-30-20)27(35)31-10-12-36-13-11-31)18-26(34)33-19-28(2,22-6-4-3-5-7-22)23-9-8-21(15-29)14-24(23)33/h3-9,14,20,25,30H,10-13,16-19H2,1-2H3/t20-,25-,28-/m1/s1
InChIKeyHCWUWDXVZPKWTB-NMJGOYCLSA-N
XLogP1.73
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile?
The IUPAC name of (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile (CID 90232191) is (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile.
What is the SMILES notation for (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile?
The canonical SMILES for (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile is C[C@@H]1CN(CC(=O)N2C[C@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1.
What is the InChIKey of (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile?
The InChIKey is HCWUWDXVZPKWTB-NMJGOYCLSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-20-17-32(25(16-30-20)27(35)31-10-12-36-13-11-31)18-26(34)33-19-28(2,22-6-4-3-5-7-22)23-9-8-21(15-29)14-24(23)33/h3-9,14,20,25,30H,10-13,16-19H2,1-2H3/t20-,25-,28-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile?
(3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile has a molecular weight of 487.60 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]-3-phenyl-2H-indole-6-carbonitrile is sourced from PubChem (CID 90232191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).