2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide

C48H46Cl2N6O6 — CID 143896248

IUPAC2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide
SMILESCOc1cc(N)cc2c1OC1(C=C2)N(CC(=O)Nc2cc(Cl)c(NC(=O)CN3c4ccccc4C(C)(C)C34C=Cc3cc(N)cc(OC)c3O4)cc2Cl)c2ccccc2C1(C)C
InChIInChI=1S/C48H46Cl2N6O6/c1-45(2)31-11-7-9-13-37(31)55(47(45)17-15-27-19-29(51)21-39(59-5)43(27)61-47)25-41(57)53-35-23-34(50)36(24-33(35)49)54-42(58)26-56-38-14-10-8-12-32(38)46(3,4)48(56)18-16-28-20-30(52)22-40(60-6)44(28)62-48/h7-24H,25-26,51-52H2,1-6H3,(H,53,57)(H,54,58)
InChIKeyHWUHGSCMWMEBJW-UHFFFAOYSA-N
MW873.84 g/mol
LogP9.25
Rot. Bonds8

About 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide

2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide (PubChem CID 143896248) has the molecular formula C48H46Cl2N6O6 and a molecular weight of 873.84 g/mol. Its IUPAC name is 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide.

Molecular Properties

Compound Name2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide
PubChem CID143896248
Molecular FormulaC48H46Cl2N6O6
Molecular Weight873.84 g/mol
Exact Mass872.29
IUPAC Name2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide
SMILESCOc1cc(N)cc2c1OC1(C=C2)N(CC(=O)Nc2cc(Cl)c(NC(=O)CN3c4ccccc4C(C)(C)C34C=Cc3cc(N)cc(OC)c3O4)cc2Cl)c2ccccc2C1(C)C
InChIInChI=1S/C48H46Cl2N6O6/c1-45(2)31-11-7-9-13-37(31)55(47(45)17-15-27-19-29(51)21-39(59-5)43(27)61-47)25-41(57)53-35-23-34(50)36(24-33(35)49)54-42(58)26-56-38-14-10-8-12-32(38)46(3,4)48(56)18-16-28-20-30(52)22-40(60-6)44(28)62-48/h7-24H,25-26,51-52H2,1-6H3,(H,53,57)(H,54,58)
InChIKeyHWUHGSCMWMEBJW-UHFFFAOYSA-N
XLogP9.25
TPSA153.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.84
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide with MolForge

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Related Compounds

1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine
CID 143659969
1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
CID 88870640
[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium
CID 143878413
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
CID 89081908
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
N-[1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-N-oxidohydroxylamine
CID 143966672
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate
CID 58298835
6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
CID 89100506

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide?
The IUPAC name of 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide (CID 143896248) is 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide.
What is the SMILES notation for 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide?
The canonical SMILES for 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide is COc1cc(N)cc2c1OC1(C=C2)N(CC(=O)Nc2cc(Cl)c(NC(=O)CN3c4ccccc4C(C)(C)C34C=Cc3cc(N)cc(OC)c3O4)cc2Cl)c2ccccc2C1(C)C.
What is the InChIKey of 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide?
The InChIKey is HWUHGSCMWMEBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Cl2N6O6/c1-45(2)31-11-7-9-13-37(31)55(47(45)17-15-27-19-29(51)21-39(59-5)43(27)61-47)25-41(57)53-35-23-34(50)36(24-33(35)49)54-42(58)26-56-38-14-10-8-12-32(38)46(3,4)48(56)18-16-28-20-30(52)22-40(60-6)44(28)62-48/h7-24H,25-26,51-52H2,1-6H3,(H,53,57)(H,54,58).
What are the key properties of 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide?
2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide has a molecular weight of 873.84 g/mol, XLogP of 9.25, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide is sourced from PubChem (CID 143896248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).