N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide

C26H38N4O2 — CID 126736618

IUPACN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide
SMILESCCn1c(C)c(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C26H38N4O2/c1-6-29-17(2)24(21-9-7-8-10-22(21)29)25(32)27-15-18-13-19-11-12-20(14-18)30(19)16-23(31)28-26(3,4)5/h7-10,18-20H,6,11-16H2,1-5H3,(H,27,32)(H,28,31)/t18?,19-,20+
InChIKeyRMVURQBXNHFJSR-IHWFROFDSA-N
MW438.62 g/mol
LogP3.86
Rot. Bonds6

About N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide

N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide (PubChem CID 126736618) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide
PubChem CID126736618
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide
SMILESCCn1c(C)c(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C26H38N4O2/c1-6-29-17(2)24(21-9-7-8-10-22(21)29)25(32)27-15-18-13-19-11-12-20(14-18)30(19)16-23(31)28-26(3,4)5/h7-10,18-20H,6,11-16H2,1-5H3,(H,27,32)(H,28,31)/t18?,19-,20+
InChIKeyRMVURQBXNHFJSR-IHWFROFDSA-N
XLogP3.86
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide?
The IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide (CID 126736618) is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide?
The canonical SMILES for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide is CCn1c(C)c(C(=O)NCC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)c2ccccc21.
What is the InChIKey of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide?
The InChIKey is RMVURQBXNHFJSR-IHWFROFDSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-6-29-17(2)24(21-9-7-8-10-22(21)29)25(32)27-15-18-13-19-11-12-20(14-18)30(19)16-23(31)28-26(3,4)5/h7-10,18-20H,6,11-16H2,1-5H3,(H,27,32)(H,28,31)/t18?,19-,20+.
What are the key properties of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide?
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-ethyl-2-methylindole-3-carboxamide is sourced from PubChem (CID 126736618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).