3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]

C37H54N2O3 — CID 70396532

IUPAC3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCCCN1c2c(C)cccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C37H54N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-38-35-30(2)22-21-23-33(35)36(3,4)37(38)27-26-31-29-32(39(40)41)24-25-34(31)42-37/h21-27,29H,5-20,28H2,1-4H3
InChIKeyZCBZHHGCCICHAF-UHFFFAOYSA-N
MW574.85 g/mol
LogP11.06
Rot. Bonds18

About 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]

3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] (PubChem CID 70396532) has the molecular formula C37H54N2O3 and a molecular weight of 574.85 g/mol. Its IUPAC name is 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
PubChem CID70396532
Molecular FormulaC37H54N2O3
Molecular Weight574.85 g/mol
Exact Mass574.41
IUPAC Name3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCCCN1c2c(C)cccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C37H54N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-38-35-30(2)22-21-23-33(35)36(3,4)37(38)27-26-31-29-32(39(40)41)24-25-34(31)42-37/h21-27,29H,5-20,28H2,1-4H3
InChIKeyZCBZHHGCCICHAF-UHFFFAOYSA-N
XLogP11.06
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate
CID 102431286
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-[11-[11-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]undecyldisulfanyl]undecyl]propanamide
CID 24810727
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 15445129

Frequently Asked Questions

What is the IUPAC name of 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The IUPAC name of 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] (CID 70396532) is 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] is CCCCCCCCCCCCCCCCCCN1c2c(C)cccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The InChIKey is ZCBZHHGCCICHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-38-35-30(2)22-21-23-33(35)36(3,4)37(38)27-26-31-29-32(39(40)41)24-25-34(31)42-37/h21-27,29H,5-20,28H2,1-4H3.
What are the key properties of 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] has a molecular weight of 574.85 g/mol, XLogP of 11.06, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 70396532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).