2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C49H49N9O2 — CID 91064919

IUPAC2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(CCc1cc2ccccc2[nH]1)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CN4CCCC4)cc3)nc3cccc1c32
InChIInChI=1S/C28H27N5O.C21H22N4O/c1-32(15-13-22-17-21-5-2-3-7-24(21)30-22)18-19-9-11-20(12-10-19)27-31-25-8-4-6-23-26(25)33(27)16-14-29-28(23)34;26-21-17-4-3-5-18-19(17)25(13-10-22-21)20(23-18)16-8-6-15(7-9-16)14-24-11-1-2-12-24/h2-12,17,30H,13-16,18H2,1H3,(H,29,34);3-9H,1-2,10-14H2,(H,22,26)
InChIKeyNRTRPTYYLORBJC-UHFFFAOYSA-N
MW795.99 g/mol
LogP7.64
Rot. Bonds9

About 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91064919) has the molecular formula C49H49N9O2 and a molecular weight of 795.99 g/mol. Its IUPAC name is 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID91064919
Molecular FormulaC49H49N9O2
Molecular Weight795.99 g/mol
Exact Mass795.40
IUPAC Name2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(CCc1cc2ccccc2[nH]1)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CN4CCCC4)cc3)nc3cccc1c32
InChIInChI=1S/C28H27N5O.C21H22N4O/c1-32(15-13-22-17-21-5-2-3-7-24(21)30-22)18-19-9-11-20(12-10-19)27-31-25-8-4-6-23-26(25)33(27)16-14-29-28(23)34;26-21-17-4-3-5-18-19(17)25(13-10-22-21)20(23-18)16-8-6-15(7-9-16)14-24-11-1-2-12-24/h2-12,17,30H,13-16,18H2,1H3,(H,29,34);3-9H,1-2,10-14H2,(H,22,26)
InChIKeyNRTRPTYYLORBJC-UHFFFAOYSA-N
XLogP7.64
TPSA116.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91064919) is 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(CCc1cc2ccccc2[nH]1)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CN4CCCC4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is NRTRPTYYLORBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O.C21H22N4O/c1-32(15-13-22-17-21-5-2-3-7-24(21)30-22)18-19-9-11-20(12-10-19)27-31-25-8-4-6-23-26(25)33(27)16-14-29-28(23)34;26-21-17-4-3-5-18-19(17)25(13-10-22-21)20(23-18)16-8-6-15(7-9-16)14-24-11-1-2-12-24/h2-12,17,30H,13-16,18H2,1H3,(H,29,34);3-9H,1-2,10-14H2,(H,22,26).
What are the key properties of 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 795.99 g/mol, XLogP of 7.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91064919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).