(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H30N4O3 — CID 89471933

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIInChI=1S/C27H30N4O3/c1-34-11-10-31-24-14-19(6-7-20(24)15-25(31)32)18-4-2-17(3-5-18)12-23(16-28)30-27(33)26-21-8-9-22(13-21)29-26/h2-7,14,21-23,26,29H,8-13,15H2,1H3,(H,30,33)/t21-,22+,23-,26-/m0/s1
InChIKeyTZZUEQRCYWEUTO-LNEBKTTKSA-N
MW458.56 g/mol
LogP2.58
Rot. Bonds8

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471933) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471933
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIInChI=1S/C27H30N4O3/c1-34-11-10-31-24-14-19(6-7-20(24)15-25(31)32)18-4-2-17(3-5-18)12-23(16-28)30-27(33)26-21-8-9-22(13-21)29-26/h2-7,14,21-23,26,29H,8-13,15H2,1H3,(H,30,33)/t21-,22+,23-,26-/m0/s1
InChIKeyTZZUEQRCYWEUTO-LNEBKTTKSA-N
XLogP2.58
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471933) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is TZZUEQRCYWEUTO-LNEBKTTKSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-34-11-10-31-24-14-19(6-7-20(24)15-25(31)32)18-4-2-17(3-5-18)12-23(16-28)30-27(33)26-21-8-9-22(13-21)29-26/h2-7,14,21-23,26,29H,8-13,15H2,1H3,(H,30,33)/t21-,22+,23-,26-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methoxyethyl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).