N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide

C24H27N5O2 — CID 127046922

IUPACN-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide
SMILESCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C24H27N5O2/c1-28(18-13-17-8-6-10-20-22(17)29(15-18)24(31)27-20)12-5-4-11-25-23(30)21-14-16-7-2-3-9-19(16)26-21/h2-3,6-10,14,18,26H,4-5,11-13,15H2,1H3,(H,25,30)(H,27,31)/t18-/m1/s1
InChIKeyXRUUSJMEKAKGQU-GOSISDBHSA-N
MW417.51 g/mol
LogP2.88
Rot. Bonds7

About N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide

N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide (PubChem CID 127046922) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide
PubChem CID127046922
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide
SMILESCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C24H27N5O2/c1-28(18-13-17-8-6-10-20-22(17)29(15-18)24(31)27-20)12-5-4-11-25-23(30)21-14-16-7-2-3-9-19(16)26-21/h2-3,6-10,14,18,26H,4-5,11-13,15H2,1H3,(H,25,30)(H,27,31)/t18-/m1/s1
InChIKeyXRUUSJMEKAKGQU-GOSISDBHSA-N
XLogP2.88
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
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 N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide (CID 127046922) is N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide is CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1.
What is the InChIKey of N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide?
The InChIKey is XRUUSJMEKAKGQU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28(18-13-17-8-6-10-20-22(17)29(15-18)24(31)27-20)12-5-4-11-25-23(30)21-14-16-7-2-3-9-19(16)26-21/h2-3,6-10,14,18,26H,4-5,11-13,15H2,1H3,(H,25,30)(H,27,31)/t18-/m1/s1.
What are the key properties of N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide?
N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 127046922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).