acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one

C25H26N4O5 — CID 18419203

IUPACacetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3cc4c(cc3[nH]c2=O)CCC4)c2cc3c(cc21)OCO3
InChIInChI=1S/C23H22N4O3.C2H4O2/c24-5-2-6-27-11-16(15-9-20-21(10-19(15)27)30-12-29-20)22-23(28)26-18-8-14-4-1-3-13(14)7-17(18)25-22;1-2(3)4/h7-11H,1-6,12,24H2,(H,26,28);1H3,(H,3,4)
InChIKeyZRVJVUZDPPGPMW-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.20
Rot. Bonds4

About acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one

acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one (PubChem CID 18419203) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one.

Molecular Properties

Compound Nameacetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one
PubChem CID18419203
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Nameacetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3cc4c(cc3[nH]c2=O)CCC4)c2cc3c(cc21)OCO3
InChIInChI=1S/C23H22N4O3.C2H4O2/c24-5-2-6-27-11-16(15-9-20-21(10-19(15)27)30-12-29-20)22-23(28)26-18-8-14-4-1-3-13(14)7-17(18)25-22;1-2(3)4/h7-11H,1-6,12,24H2,(H,26,28);1H3,(H,3,4)
InChIKeyZRVJVUZDPPGPMW-UHFFFAOYSA-N
XLogP3.20
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
The IUPAC name of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one (CID 18419203) is acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one.
What is the SMILES notation for acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
The canonical SMILES for acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one is CC(=O)O.NCCCn1cc(-c2nc3cc4c(cc3[nH]c2=O)CCC4)c2cc3c(cc21)OCO3.
What is the InChIKey of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
The InChIKey is ZRVJVUZDPPGPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3.C2H4O2/c24-5-2-6-27-11-16(15-9-20-21(10-19(15)27)30-12-29-20)22-23(28)26-18-8-14-4-1-3-13(14)7-17(18)25-22;1-2(3)4/h7-11H,1-6,12,24H2,(H,26,28);1H3,(H,3,4).
What are the key properties of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one has a molecular weight of 462.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one is sourced from PubChem (CID 18419203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).