methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate

C38H45N5O6 — CID 67856360

IUPACmethyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCCN)c[nH]c2c1.COC(=O)c1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C25H29N3O4.C13H16N2O2/c1-30-25(29)18-4-6-21-19(17-26-22(21)15-18)3-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)32-14-13-31-23;1-17-13(16)9-4-5-11-10(3-2-6-14)8-15-12(11)7-9/h4-7,15-17,26H,2-3,8-14H2,1H3;4-5,7-8,15H,2-3,6,14H2,1H3
InChIKeyMXTGXSRPEKAJMO-UHFFFAOYSA-N
MW667.81 g/mol
LogP5.33
Rot. Bonds10

About methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate

methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate (PubChem CID 67856360) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate
PubChem CID67856360
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Namemethyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCCN)c[nH]c2c1.COC(=O)c1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C25H29N3O4.C13H16N2O2/c1-30-25(29)18-4-6-21-19(17-26-22(21)15-18)3-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)32-14-13-31-23;1-17-13(16)9-4-5-11-10(3-2-6-14)8-15-12(11)7-9/h4-7,15-17,26H,2-3,8-14H2,1H3;4-5,7-8,15H,2-3,6,14H2,1H3
InChIKeyMXTGXSRPEKAJMO-UHFFFAOYSA-N
XLogP5.33
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate (CID 67856360) is methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(CCCN)c[nH]c2c1.COC(=O)c1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1.
What is the InChIKey of methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate?
The InChIKey is MXTGXSRPEKAJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4.C13H16N2O2/c1-30-25(29)18-4-6-21-19(17-26-22(21)15-18)3-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)32-14-13-31-23;1-17-13(16)9-4-5-11-10(3-2-6-14)8-15-12(11)7-9/h4-7,15-17,26H,2-3,8-14H2,1H3;4-5,7-8,15H,2-3,6,14H2,1H3.
What are the key properties of methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate?
methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate has a molecular weight of 667.81 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropyl)-1H-indole-6-carboxylate;methyl 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 67856360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).