bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid

C29H38N4O7 — CID 175913972

IUPACbis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2C(=O)n1cc(CCN(C)C)c2cc(OC)ccc21.O=CO.O=CO
InChIInChI=1S/C27H34N4O3.2CH2O2/c1-28(2)13-11-19-17-30(25-9-7-21(33-5)15-23(19)25)27(32)31-18-20(12-14-29(3)4)24-16-22(34-6)8-10-26(24)31;2*2-1-3/h7-10,15-18H,11-14H2,1-6H3;2*1H,(H,2,3)
InChIKeyZSHKVLQUZKYDKM-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.74
Rot. Bonds8

About bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid

bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid (PubChem CID 175913972) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid.

Molecular Properties

Compound Namebis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
PubChem CID175913972
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Namebis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2C(=O)n1cc(CCN(C)C)c2cc(OC)ccc21.O=CO.O=CO
InChIInChI=1S/C27H34N4O3.2CH2O2/c1-28(2)13-11-19-17-30(25-9-7-21(33-5)15-23(19)25)27(32)31-18-20(12-14-29(3)4)24-16-22(34-6)8-10-26(24)31;2*2-1-3/h7-10,15-18H,11-14H2,1-6H3;2*1H,(H,2,3)
InChIKeyZSHKVLQUZKYDKM-UHFFFAOYSA-N
XLogP3.74
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
[1-(dimethylamino)-2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl] formate
CID 166467618
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368
N-[2-(azetidin-1-yl)ethyl]-3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxamide
CID 166467250
[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166138525
4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-N,N-dimethylcyclohexan-1-amine;formic acid;methoxymethane;propane
CID 166467583
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
CID 166467222
2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methylacetamide;toluene
CID 166467472
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845

Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid?
The IUPAC name of bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid (CID 175913972) is bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid.
What is the SMILES notation for bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid?
The canonical SMILES for bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid is COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)n1cc(CCN(C)C)c2cc(OC)ccc21.O=CO.O=CO.
What is the InChIKey of bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid?
The InChIKey is ZSHKVLQUZKYDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3.2CH2O2/c1-28(2)13-11-19-17-30(25-9-7-21(33-5)15-23(19)25)27(32)31-18-20(12-14-29(3)4)24-16-22(34-6)8-10-26(24)31;2*2-1-3/h7-10,15-18H,11-14H2,1-6H3;2*1H,(H,2,3).
What are the key properties of bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid?
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid has a molecular weight of 554.64 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid is sourced from PubChem (CID 175913972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).