1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

C26H25N3O5 — CID 168895281

IUPAC1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C26H25N3O5/c1-2-23(30)29-20(26(31)28-9-11-32-12-10-28)14-18-17-5-3-4-6-19(17)27-24(18)25(29)16-7-8-21-22(13-16)34-15-33-21/h2-8,13,20,25,27H,1,9-12,14-15H2/t20-,25+/m1/s1
InChIKeyYCIHYSVUQSOVJT-NLFFAJNJSA-N
MW459.50 g/mol
LogP2.78
Rot. Bonds3

About 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 168895281) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
PubChem CID168895281
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C26H25N3O5/c1-2-23(30)29-20(26(31)28-9-11-32-12-10-28)14-18-17-5-3-4-6-19(17)27-24(18)25(29)16-7-8-21-22(13-16)34-15-33-21/h2-8,13,20,25,27H,1,9-12,14-15H2/t20-,25+/m1/s1
InChIKeyYCIHYSVUQSOVJT-NLFFAJNJSA-N
XLogP2.78
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91502675
1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 139446791
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 175673437
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 155239878
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 175015002
methyl 1-(1,3-benzodioxol-5-yl)-2-(3-chloropropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 165429003
methyl 1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 132605506
benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate
CID 58619978
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 177399567
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 87228647

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 168895281) is 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The InChIKey is YCIHYSVUQSOVJT-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-2-23(30)29-20(26(31)28-9-11-32-12-10-28)14-18-17-5-3-4-6-19(17)27-24(18)25(29)16-7-8-21-22(13-16)34-15-33-21/h2-8,13,20,25,27H,1,9-12,14-15H2/t20-,25+/m1/s1.
What are the key properties of 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 459.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 168895281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).