benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide

C49H55N3O11 — CID 159485898

IUPACbenzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide
SMILESCOc1ccc2c(c1CCN1CCC(n3ccc4ccc(C(N)=O)cc43)CC1)OC1(CCOCC1)CC2=O.O=C1CC2(CCOCC2)Oc2cc(O)ccc21.Oc1cccc(O)c1
InChIInChI=1S/C30H35N3O5.C13H14O4.C6H6O2/c1-36-27-5-4-23-26(34)19-30(10-16-37-17-11-30)38-28(23)24(27)9-14-32-12-7-22(8-13-32)33-15-6-20-2-3-21(29(31)35)18-25(20)33;14-9-1-2-10-11(15)8-13(17-12(10)7-9)3-5-16-6-4-13;7-5-2-1-3-6(8)4-5/h2-6,15,18,22H,7-14,16-17,19H2,1H3,(H2,31,35);1-2,7,14H,3-6,8H2;1-4,7-8H
InChIKeyLXOPLFAHIGHDHG-UHFFFAOYSA-N
MW861.99 g/mol
LogP7.15
Rot. Bonds6

About benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide

benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide (PubChem CID 159485898) has the molecular formula C49H55N3O11 and a molecular weight of 861.99 g/mol. Its IUPAC name is benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide.

Molecular Properties

Compound Namebenzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide
PubChem CID159485898
Molecular FormulaC49H55N3O11
Molecular Weight861.99 g/mol
Exact Mass861.38
IUPAC Namebenzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide
SMILESCOc1ccc2c(c1CCN1CCC(n3ccc4ccc(C(N)=O)cc43)CC1)OC1(CCOCC1)CC2=O.O=C1CC2(CCOCC2)Oc2cc(O)ccc21.Oc1cccc(O)c1
InChIInChI=1S/C30H35N3O5.C13H14O4.C6H6O2/c1-36-27-5-4-23-26(34)19-30(10-16-37-17-11-30)38-28(23)24(27)9-14-32-12-7-22(8-13-32)33-15-6-20-2-3-21(29(31)35)18-25(20)33;14-9-1-2-10-11(15)8-13(17-12(10)7-9)3-5-16-6-4-13;7-5-2-1-3-6(8)4-5/h2-6,15,18,22H,7-14,16-17,19H2,1H3,(H2,31,35);1-2,7,14H,3-6,8H2;1-4,7-8H
InChIKeyLXOPLFAHIGHDHG-UHFFFAOYSA-N
XLogP7.15
TPSA192.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.99
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide?
The IUPAC name of benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide (CID 159485898) is benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide.
What is the SMILES notation for benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide?
The canonical SMILES for benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide is COc1ccc2c(c1CCN1CCC(n3ccc4ccc(C(N)=O)cc43)CC1)OC1(CCOCC1)CC2=O.O=C1CC2(CCOCC2)Oc2cc(O)ccc21.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide?
The InChIKey is LXOPLFAHIGHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5.C13H14O4.C6H6O2/c1-36-27-5-4-23-26(34)19-30(10-16-37-17-11-30)38-28(23)24(27)9-14-32-12-7-22(8-13-32)33-15-6-20-2-3-21(29(31)35)18-25(20)33;14-9-1-2-10-11(15)8-13(17-12(10)7-9)3-5-16-6-4-13;7-5-2-1-3-6(8)4-5/h2-6,15,18,22H,7-14,16-17,19H2,1H3,(H2,31,35);1-2,7,14H,3-6,8H2;1-4,7-8H.
What are the key properties of benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide?
benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide has a molecular weight of 861.99 g/mol, XLogP of 7.15, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;7-hydroxyspiro[3H-chromene-2,4'-oxane]-4-one;1-[1-[2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-oxane]-8-yl)ethyl]piperidin-4-yl]indole-6-carboxamide is sourced from PubChem (CID 159485898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).