[7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone

C29H25FN4O6S — CID 22603680

IUPAC[7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(cc(C)n4Oc4ccc([N+](=O)[O-])cc4)c3F)c2s1
InChIInChI=1S/C29H25FN4O6S/c1-17-14-21-23(33(17)40-20-7-5-18(6-8-20)34(36)37)9-10-24(27(21)30)39-25-11-12-31-22-15-26(41-28(22)25)29(35)32-13-3-4-19(32)16-38-2/h5-12,14-15,19H,3-4,13,16H2,1-2H3
InChIKeyRLHBCZHWXOQDPL-UHFFFAOYSA-N
MW576.61 g/mol
LogP6.49
Rot. Bonds8

About [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone

[7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 22603680) has the molecular formula C29H25FN4O6S and a molecular weight of 576.61 g/mol. Its IUPAC name is [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID22603680
Molecular FormulaC29H25FN4O6S
Molecular Weight576.61 g/mol
Exact Mass576.15
IUPAC Name[7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(cc(C)n4Oc4ccc([N+](=O)[O-])cc4)c3F)c2s1
InChIInChI=1S/C29H25FN4O6S/c1-17-14-21-23(33(17)40-20-7-5-18(6-8-20)34(36)37)9-10-24(27(21)30)39-25-11-12-31-22-15-26(41-28(22)25)29(35)32-13-3-4-19(32)16-38-2/h5-12,14-15,19H,3-4,13,16H2,1-2H3
InChIKeyRLHBCZHWXOQDPL-UHFFFAOYSA-N
XLogP6.49
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 22603680) is [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(cc(C)n4Oc4ccc([N+](=O)[O-])cc4)c3F)c2s1.
What is the InChIKey of [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RLHBCZHWXOQDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O6S/c1-17-14-21-23(33(17)40-20-7-5-18(6-8-20)34(36)37)9-10-24(27(21)30)39-25-11-12-31-22-15-26(41-28(22)25)29(35)32-13-3-4-19(32)16-38-2/h5-12,14-15,19H,3-4,13,16H2,1-2H3.
What are the key properties of [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 576.61 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-fluoro-2-methyl-1-(4-nitrophenoxy)indol-5-yl]oxythieno[3,2-b]pyridin-2-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 22603680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).