N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide

C25H29N3O4 — CID 164613469

IUPACN-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)[C@@H]1CO2
InChIInChI=1S/C25H29N3O4/c1-30-18-8-9-23-19(15-18)24-22(16-32-23)28(12-13-31-24)11-5-4-10-26-25(29)21-14-17-6-2-3-7-20(17)27-21/h2-3,6-9,14-15,22,24,27H,4-5,10-13,16H2,1H3,(H,26,29)/t22-,24-/m1/s1
InChIKeyIGUDRQBHUOBFPO-ISKFKSNPSA-N
MW435.52 g/mol
LogP3.52
Rot. Bonds7

About N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide

N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 164613469) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide
PubChem CID164613469
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)[C@@H]1CO2
InChIInChI=1S/C25H29N3O4/c1-30-18-8-9-23-19(15-18)24-22(16-32-23)28(12-13-31-24)11-5-4-10-26-25(29)21-14-17-6-2-3-7-20(17)27-21/h2-3,6-9,14-15,22,24,27H,4-5,10-13,16H2,1H3,(H,26,29)/t22-,24-/m1/s1
InChIKeyIGUDRQBHUOBFPO-ISKFKSNPSA-N
XLogP3.52
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide (CID 164613469) is N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide is COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)[C@@H]1CO2.
What is the InChIKey of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is IGUDRQBHUOBFPO-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-30-18-8-9-23-19(15-18)24-22(16-32-23)28(12-13-31-24)11-5-4-10-26-25(29)21-14-17-6-2-3-7-20(17)27-21/h2-3,6-9,14-15,22,24,27H,4-5,10-13,16H2,1H3,(H,26,29)/t22-,24-/m1/s1.
What are the key properties of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide?
N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 164613469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).