[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C33H43N7O2 — CID 57398985

IUPAC[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(C(=O)N4CCN(C)CC4)cc3c2)c2ccccn2)cc1
InChIInChI=1S/C33H43N7O2/c1-25(35-28-10-13-30-27(21-28)22-31(36-30)33(41)39-18-15-37(2)16-19-39)23-38(3)17-20-40(32-7-5-6-14-34-32)24-26-8-11-29(42-4)12-9-26/h5-14,21-22,25,35-36H,15-20,23-24H2,1-4H3
InChIKeyYMLNOWNONRZEDQ-UHFFFAOYSA-N
MW569.75 g/mol
LogP4.40
Rot. Bonds12

About [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 57398985) has the molecular formula C33H43N7O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID57398985
Molecular FormulaC33H43N7O2
Molecular Weight569.75 g/mol
Exact Mass569.35
IUPAC Name[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(C(=O)N4CCN(C)CC4)cc3c2)c2ccccn2)cc1
InChIInChI=1S/C33H43N7O2/c1-25(35-28-10-13-30-27(21-28)22-31(36-30)33(41)39-18-15-37(2)16-19-39)23-38(3)17-20-40(32-7-5-6-14-34-32)24-26-8-11-29(42-4)12-9-26/h5-14,21-22,25,35-36H,15-20,23-24H2,1-4H3
InChIKeyYMLNOWNONRZEDQ-UHFFFAOYSA-N
XLogP4.40
TPSA79.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 57398985) is [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(C(=O)N4CCN(C)CC4)cc3c2)c2ccccn2)cc1.
What is the InChIKey of [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YMLNOWNONRZEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O2/c1-25(35-28-10-13-30-27(21-28)22-31(36-30)33(41)39-18-15-37(2)16-19-39)23-38(3)17-20-40(32-7-5-6-14-34-32)24-26-8-11-29(42-4)12-9-26/h5-14,21-22,25,35-36H,15-20,23-24H2,1-4H3.
What are the key properties of [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 569.75 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 57398985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).