(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone

C23H24ClN3O3 — CID 25276857

IUPAC(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O3/c1-14-18-11-15(24)4-6-19(18)26-22(14)23(28)27-8-2-3-17(13-27)25-16-5-7-20-21(12-16)30-10-9-29-20/h4-7,11-12,17,25-26H,2-3,8-10,13H2,1H3/t17-/m0/s1
InChIKeyHKFFNOZXSQNPAB-KRWDZBQOSA-N
MW425.92 g/mol
LogP4.62
Rot. Bonds3

About (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone

(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone (PubChem CID 25276857) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
PubChem CID25276857
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O3/c1-14-18-11-15(24)4-6-19(18)26-22(14)23(28)27-8-2-3-17(13-27)25-16-5-7-20-21(12-16)30-10-9-29-20/h4-7,11-12,17,25-26H,2-3,8-10,13H2,1H3/t17-/m0/s1
InChIKeyHKFFNOZXSQNPAB-KRWDZBQOSA-N
XLogP4.62
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42522859
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 45168246
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
(5-chloro-3-methyl-1H-indol-2-yl)-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 72929058
(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97279210

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone (CID 25276857) is (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone is Cc1c(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The InChIKey is HKFFNOZXSQNPAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14-18-11-15(24)4-6-19(18)26-22(14)23(28)27-8-2-3-17(13-27)25-16-5-7-20-21(12-16)30-10-9-29-20/h4-7,11-12,17,25-26H,2-3,8-10,13H2,1H3/t17-/m0/s1.
What are the key properties of (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone has a molecular weight of 425.92 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 25276857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).