4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione

C25H22N2O6 — CID 74076239

IUPAC4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione
SMILESCC1(C)OC2C(CO)OC3C2(O1)C(=O)N1c2ccccc2C(=O)C31c1c[nH]c2ccccc12
InChIInChI=1S/C25H22N2O6/c1-23(2)32-20-18(12-28)31-21-24(15-11-26-16-9-5-3-7-13(15)16)19(29)14-8-4-6-10-17(14)27(24)22(30)25(20,21)33-23/h3-11,18,20-21,26,28H,12H2,1-2H3
InChIKeyKRWUDKFCELFAOW-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.26
Rot. Bonds2

About 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione

4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione (PubChem CID 74076239) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione
PubChem CID74076239
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione
SMILESCC1(C)OC2C(CO)OC3C2(O1)C(=O)N1c2ccccc2C(=O)C31c1c[nH]c2ccccc12
InChIInChI=1S/C25H22N2O6/c1-23(2)32-20-18(12-28)31-21-24(15-11-26-16-9-5-3-7-13(15)16)19(29)14-8-4-6-10-17(14)27(24)22(30)25(20,21)33-23/h3-11,18,20-21,26,28H,12H2,1-2H3
InChIKeyKRWUDKFCELFAOW-UHFFFAOYSA-N
XLogP2.26
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione?
The IUPAC name of 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione (CID 74076239) is 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione.
What is the SMILES notation for 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione?
The canonical SMILES for 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione is CC1(C)OC2C(CO)OC3C2(O1)C(=O)N1c2ccccc2C(=O)C31c1c[nH]c2ccccc12.
What is the InChIKey of 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione?
The InChIKey is KRWUDKFCELFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-23(2)32-20-18(12-28)31-21-24(15-11-26-16-9-5-3-7-13(15)16)19(29)14-8-4-6-10-17(14)27(24)22(30)25(20,21)33-23/h3-11,18,20-21,26,28H,12H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione?
4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione has a molecular weight of 446.46 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(1H-indol-3-yl)-7,7-dimethyl-3,6,8-trioxa-11-azapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-12,14,16-triene-10,18-dione is sourced from PubChem (CID 74076239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).