N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide

C22H28N2O4 — CID 4898756

IUPACN-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2c(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-26-18-8-16-15(19(27-2)20(18)28-3)7-17(23-16)21(25)24-22-9-12-4-13(10-22)6-14(5-12)11-22/h7-8,12-14,23H,4-6,9-11H2,1-3H3,(H,24,25)
InChIKeyPHTLCBGHHJUBNH-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.89
Rot. Bonds5

About N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide

N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide (PubChem CID 4898756) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide
PubChem CID4898756
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2c(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-26-18-8-16-15(19(27-2)20(18)28-3)7-17(23-16)21(25)24-22-9-12-4-13(10-22)6-14(5-12)11-22/h7-8,12-14,23H,4-6,9-11H2,1-3H3,(H,24,25)
InChIKeyPHTLCBGHHJUBNH-UHFFFAOYSA-N
XLogP3.89
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide (CID 4898756) is N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide is COc1cc2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2c(OC)c1OC.
What is the InChIKey of N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide?
The InChIKey is PHTLCBGHHJUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-18-8-16-15(19(27-2)20(18)28-3)7-17(23-16)21(25)24-22-9-12-4-13(10-22)6-14(5-12)11-22/h7-8,12-14,23H,4-6,9-11H2,1-3H3,(H,24,25).
What are the key properties of N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide?
N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 4898756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).