N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide

C50H49N7O4 — CID 123712682

IUPACN-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide
SMILESCOc1cccc(CN(CCOc2cccc(CN(CCCN(C)C)C(=O)c3cc4ccc(-c5ccncc5)cc4[nH]3)c2)C(=O)c2cc3ccc(-c4ccncc4)cc3[nH]2)c1
InChIInChI=1S/C50H49N7O4/c1-55(2)23-6-24-56(49(58)47-31-41-13-11-39(29-45(41)53-47)37-15-19-51-20-16-37)33-36-8-5-10-44(28-36)61-26-25-57(34-35-7-4-9-43(27-35)60-3)50(59)48-32-42-14-12-40(30-46(42)54-48)38-17-21-52-22-18-38/h4-5,7-22,27-32,53-54H,6,23-26,33-34H2,1-3H3
InChIKeyXJBAEALIINGWHB-UHFFFAOYSA-N
MW811.99 g/mol
LogP9.10
Rot. Bonds17

About N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide

N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide (PubChem CID 123712682) has the molecular formula C50H49N7O4 and a molecular weight of 811.99 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide
PubChem CID123712682
Molecular FormulaC50H49N7O4
Molecular Weight811.99 g/mol
Exact Mass811.38
IUPAC NameN-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide
SMILESCOc1cccc(CN(CCOc2cccc(CN(CCCN(C)C)C(=O)c3cc4ccc(-c5ccncc5)cc4[nH]3)c2)C(=O)c2cc3ccc(-c4ccncc4)cc3[nH]2)c1
InChIInChI=1S/C50H49N7O4/c1-55(2)23-6-24-56(49(58)47-31-41-13-11-39(29-45(41)53-47)37-15-19-51-20-16-37)33-36-8-5-10-44(28-36)61-26-25-57(34-35-7-4-9-43(27-35)60-3)50(59)48-32-42-14-12-40(30-46(42)54-48)38-17-21-52-22-18-38/h4-5,7-22,27-32,53-54H,6,23-26,33-34H2,1-3H3
InChIKeyXJBAEALIINGWHB-UHFFFAOYSA-N
XLogP9.10
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide with MolForge

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Related Compounds

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N-[(3-methoxyphenyl)methyl]-N-methyl-1H-indole-2-carboxamide
CID 29217686
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CID 117077194
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,3-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 42273802
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide
CID 52935713
N-(furan-3-ylmethyl)-6-methoxy-N-(2-thiophen-2-ylethyl)-1H-indole-2-carboxamide
CID 72717963
4-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 77093047
2-(4-butoxyphenoxy)-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 21119889
6-methoxy-N-(2-methoxyethyl)-N-(2-methylpropyl)-1H-indole-2-carboxamide
CID 33261446
N-ethyl-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 67108151

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide (CID 123712682) is N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide is COc1cccc(CN(CCOc2cccc(CN(CCCN(C)C)C(=O)c3cc4ccc(-c5ccncc5)cc4[nH]3)c2)C(=O)c2cc3ccc(-c4ccncc4)cc3[nH]2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide?
The InChIKey is XJBAEALIINGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N7O4/c1-55(2)23-6-24-56(49(58)47-31-41-13-11-39(29-45(41)53-47)37-15-19-51-20-16-37)33-36-8-5-10-44(28-36)61-26-25-57(34-35-7-4-9-43(27-35)60-3)50(59)48-32-42-14-12-40(30-46(42)54-48)38-17-21-52-22-18-38/h4-5,7-22,27-32,53-54H,6,23-26,33-34H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide?
N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide has a molecular weight of 811.99 g/mol, XLogP of 9.10, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-[[3-[2-[(3-methoxyphenyl)methyl-(6-pyridin-4-yl-1H-indole-2-carbonyl)amino]ethoxy]phenyl]methyl]-6-pyridin-4-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 123712682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).