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

C64H84N6O8S2 — CID 24810727

IUPAC3-(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
SMILESCC1(C)c2ccccc2N(CCC(=O)NCCCCCCCCCCCSSCCCCCCCCCCCNC(=O)CCN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C64H84N6O8S2/c1-61(2)53-27-19-21-29-55(53)67(63(61)39-35-49-47-51(69(73)74)31-33-57(49)77-63)43-37-59(71)65-41-23-15-11-7-5-9-13-17-25-45-79-80-46-26-18-14-10-6-8-12-16-24-42-66-60(72)38-44-68-56-30-22-20-28-54(56)62(3,4)64(68)40-36-50-48-52(70(75)76)32-34-58(50)78-64/h19-22,27-36,39-40,47-48H,5-18,23-26,37-38,41-46H2,1-4H3,(H,65,71)(H,66,72)
InChIKeyXXYMAAITIIQDMW-UHFFFAOYSA-N
MW1129.54 g/mol
LogP15.42
Rot. Bonds33

About 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

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 (PubChem CID 24810727) has the molecular formula C64H84N6O8S2 and a molecular weight of 1129.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID24810727
Molecular FormulaC64H84N6O8S2
Molecular Weight1129.54 g/mol
Exact Mass1128.58
IUPAC Name3-(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
SMILESCC1(C)c2ccccc2N(CCC(=O)NCCCCCCCCCCCSSCCCCCCCCCCCNC(=O)CCN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C64H84N6O8S2/c1-61(2)53-27-19-21-29-55(53)67(63(61)39-35-49-47-51(69(73)74)31-33-57(49)77-63)43-37-59(71)65-41-23-15-11-7-5-9-13-17-25-45-79-80-46-26-18-14-10-6-8-12-16-24-42-66-60(72)38-44-68-56-30-22-20-28-54(56)62(3,4)64(68)40-36-50-48-52(70(75)76)32-34-58(50)78-64/h19-22,27-36,39-40,47-48H,5-18,23-26,37-38,41-46H2,1-4H3,(H,65,71)(H,66,72)
InChIKeyXXYMAAITIIQDMW-UHFFFAOYSA-N
XLogP15.42
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.54
LogP ≤ 515.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
methyl 5-[3-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]propylamino]-2,4,4-trimethyl-5-oxopentanoate
CID 139213608
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
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
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
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)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
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
(2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide
CID 139095259
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 70396532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2N(CCC(=O)NCCCCCCCCCCCSSCCCCCCCCCCCNC(=O)CCN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 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?
The InChIKey is XXYMAAITIIQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N6O8S2/c1-61(2)53-27-19-21-29-55(53)67(63(61)39-35-49-47-51(69(73)74)31-33-57(49)77-63)43-37-59(71)65-41-23-15-11-7-5-9-13-17-25-45-79-80-46-26-18-14-10-6-8-12-16-24-42-66-60(72)38-44-68-56-30-22-20-28-54(56)62(3,4)64(68)40-36-50-48-52(70(75)76)32-34-58(50)78-64/h19-22,27-36,39-40,47-48H,5-18,23-26,37-38,41-46H2,1-4H3,(H,65,71)(H,66,72).
What are the key properties of 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?
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 has a molecular weight of 1129.54 g/mol, XLogP of 15.42, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24810727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).