N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C34H37N5O4 — CID 67072464

IUPACN-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
InChIInChI=1S/C34H37N5O4/c1-5-43-29-13-9-7-11-25(29)22-14-15-27(35-18-22)32(41)38-19-24-17-23(38)20-39(24)33(42)30(34(2,3)4)37-31(40)28-16-21-10-6-8-12-26(21)36-28/h6-16,18,23-24,30,36H,5,17,19-20H2,1-4H3,(H,37,40)/t23-,24-,30+/m0/s1
InChIKeyCBMBLYILQOFDCR-FOUYOVOOSA-N
MW579.70 g/mol
LogP4.90
Rot. Bonds7

About N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072464) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072464
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
InChIInChI=1S/C34H37N5O4/c1-5-43-29-13-9-7-11-25(29)22-14-15-27(35-18-22)32(41)38-19-24-17-23(38)20-39(24)33(42)30(34(2,3)4)37-31(40)28-16-21-10-6-8-12-26(21)36-28/h6-16,18,23-24,30,36H,5,17,19-20H2,1-4H3,(H,37,40)/t23-,24-,30+/m0/s1
InChIKeyCBMBLYILQOFDCR-FOUYOVOOSA-N
XLogP4.90
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67072464) is N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CCOc1ccccc1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is CBMBLYILQOFDCR-FOUYOVOOSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-5-43-29-13-9-7-11-25(29)22-14-15-27(35-18-22)32(41)38-19-24-17-23(38)20-39(24)33(42)30(34(2,3)4)37-31(40)28-16-21-10-6-8-12-26(21)36-28/h6-16,18,23-24,30,36H,5,17,19-20H2,1-4H3,(H,37,40)/t23-,24-,30+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-(2-ethoxyphenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67072464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).