8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]

C27H28N2O4S — CID 15425135

IUPAC8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCCc2cccs2)c2ccccc2C1(C)C
InChIInChI=1S/C27H28N2O4S/c1-26(2)22-11-4-5-12-23(22)28(15-7-6-9-21-10-8-16-34-21)27(26)14-13-19-17-20(29(30)31)18-24(32-3)25(19)33-27/h4-5,8,10-14,16-18H,6-7,9,15H2,1-3H3
InChIKeyRILKEJVBVUMROF-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.59
Rot. Bonds7

About 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]

8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] (PubChem CID 15425135) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]
PubChem CID15425135
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCCc2cccs2)c2ccccc2C1(C)C
InChIInChI=1S/C27H28N2O4S/c1-26(2)22-11-4-5-12-23(22)28(15-7-6-9-21-10-8-16-34-21)27(26)14-13-19-17-20(29(30)31)18-24(32-3)25(19)33-27/h4-5,8,10-14,16-18H,6-7,9,15H2,1-3H3
InChIKeyRILKEJVBVUMROF-UHFFFAOYSA-N
XLogP6.59
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] (CID 15425135) is 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(CCCCc2cccs2)c2ccccc2C1(C)C.
What is the InChIKey of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
The InChIKey is RILKEJVBVUMROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-26(2)22-11-4-5-12-23(22)28(15-7-6-9-21-10-8-16-34-21)27(26)14-13-19-17-20(29(30)31)18-24(32-3)25(19)33-27/h4-5,8,10-14,16-18H,6-7,9,15H2,1-3H3.
What are the key properties of 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] has a molecular weight of 476.60 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] is sourced from PubChem (CID 15425135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).