(2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide

C27H31N3O3 — CID 110208000

IUPAC(2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](C(=O)NC1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H31N3O3/c1-4-16(2)25(30-15-17-8-5-6-9-19(17)27(30)32)26(31)29-23-11-7-10-20-21-14-18(33-3)12-13-22(21)28-24(20)23/h5-6,8-9,12-14,16,23,25,28H,4,7,10-11,15H2,1-3H3,(H,29,31)/t16-,23?,25+/m0/s1
InChIKeyDBIUIUGXWXMGLB-XZVPQUDYSA-N
MW445.56 g/mol
LogP4.74
Rot. Bonds6

About (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide

(2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 110208000) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name(2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID110208000
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](C(=O)NC1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H31N3O3/c1-4-16(2)25(30-15-17-8-5-6-9-19(17)27(30)32)26(31)29-23-11-7-10-20-21-14-18(33-3)12-13-22(21)28-24(20)23/h5-6,8-9,12-14,16,23,25,28H,4,7,10-11,15H2,1-3H3,(H,29,31)/t16-,23?,25+/m0/s1
InChIKeyDBIUIUGXWXMGLB-XZVPQUDYSA-N
XLogP4.74
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide (CID 110208000) is (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide is CC[C@H](C)[C@H](C(=O)NC1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is DBIUIUGXWXMGLB-XZVPQUDYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-16(2)25(30-15-17-8-5-6-9-19(17)27(30)32)26(31)29-23-11-7-10-20-21-14-18(33-3)12-13-22(21)28-24(20)23/h5-6,8-9,12-14,16,23,25,28H,4,7,10-11,15H2,1-3H3,(H,29,31)/t16-,23?,25+/m0/s1.
What are the key properties of (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
(2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 445.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 110208000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).