7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole

C27H31N3O3 — CID 21469362

IUPAC7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5cc6c(cc45)OCO6)CC3)c2c1
InChIInChI=1S/C27H31N3O3/c1-31-20-5-6-24-21(12-20)19(15-28-24)4-2-3-9-30-10-7-18(8-11-30)23-16-29-25-14-27-26(13-22(23)25)32-17-33-27/h5-6,12-16,18,28-29H,2-4,7-11,17H2,1H3
InChIKeyDQCVVIJWKBWRLF-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.59
Rot. Bonds7

About 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole

7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole (PubChem CID 21469362) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole.

Molecular Properties

Compound Name7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole
PubChem CID21469362
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5cc6c(cc45)OCO6)CC3)c2c1
InChIInChI=1S/C27H31N3O3/c1-31-20-5-6-24-21(12-20)19(15-28-24)4-2-3-9-30-10-7-18(8-11-30)23-16-29-25-14-27-26(13-22(23)25)32-17-33-27/h5-6,12-16,18,28-29H,2-4,7-11,17H2,1H3
InChIKeyDQCVVIJWKBWRLF-UHFFFAOYSA-N
XLogP5.59
TPSA62.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole?
The IUPAC name of 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole (CID 21469362) is 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole.
What is the SMILES notation for 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole?
The canonical SMILES for 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole is COc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5cc6c(cc45)OCO6)CC3)c2c1.
What is the InChIKey of 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole?
The InChIKey is DQCVVIJWKBWRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-31-20-5-6-24-21(12-20)19(15-28-24)4-2-3-9-30-10-7-18(8-11-30)23-16-29-25-14-27-26(13-22(23)25)32-17-33-27/h5-6,12-16,18,28-29H,2-4,7-11,17H2,1H3.
What are the key properties of 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole?
7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole has a molecular weight of 445.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole is sourced from PubChem (CID 21469362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).