(2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C23H26N4O5 — CID 110198849

IUPAC(2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc2ccc(OC)cc2[nH]1
InChIInChI=1S/C23H26N4O5/c1-30-9-8-25-22(28)21-12-18(32-17-4-3-7-24-13-17)14-27(21)23(29)20-10-15-5-6-16(31-2)11-19(15)26-20/h3-7,10-11,13,18,21,26H,8-9,12,14H2,1-2H3,(H,25,28)/t18-,21-/m0/s1
InChIKeyBLCYJBHNXBKTHS-RXVVDRJESA-N
MW438.48 g/mol
LogP2.00
Rot. Bonds8

About (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110198849) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110198849
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc2ccc(OC)cc2[nH]1
InChIInChI=1S/C23H26N4O5/c1-30-9-8-25-22(28)21-12-18(32-17-4-3-7-24-13-17)14-27(21)23(29)20-10-15-5-6-16(31-2)11-19(15)26-20/h3-7,10-11,13,18,21,26H,8-9,12,14H2,1-2H3,(H,25,28)/t18-,21-/m0/s1
InChIKeyBLCYJBHNXBKTHS-RXVVDRJESA-N
XLogP2.00
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110198849) is (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc2ccc(OC)cc2[nH]1.
What is the InChIKey of (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is BLCYJBHNXBKTHS-RXVVDRJESA-N. The full InChI is InChI=1S/C23H26N4O5/c1-30-9-8-25-22(28)21-12-18(32-17-4-3-7-24-13-17)14-27(21)23(29)20-10-15-5-6-16(31-2)11-19(15)26-20/h3-7,10-11,13,18,21,26H,8-9,12,14H2,1-2H3,(H,25,28)/t18-,21-/m0/s1.
What are the key properties of (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-methoxyethyl)-1-(6-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).