N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine

C25H26N4O2S — CID 67147510

IUPACN-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine
SMILESCOc1cc2c(-c3cc4c(CNCCc5cccs5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C25H26N4O2S/c1-29-15-20(19-12-23(30-2)24(31-3)13-22(19)29)21-11-18-16(6-9-27-25(18)28-21)14-26-8-7-17-5-4-10-32-17/h4-6,9-13,15,26H,7-8,14H2,1-3H3,(H,27,28)
InChIKeyIBAFOBZSLUTNQK-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.13
Rot. Bonds8

About N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine (PubChem CID 67147510) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine
PubChem CID67147510
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine
SMILESCOc1cc2c(-c3cc4c(CNCCc5cccs5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C25H26N4O2S/c1-29-15-20(19-12-23(30-2)24(31-3)13-22(19)29)21-11-18-16(6-9-27-25(18)28-21)14-26-8-7-17-5-4-10-32-17/h4-6,9-13,15,26H,7-8,14H2,1-3H3,(H,27,28)
InChIKeyIBAFOBZSLUTNQK-UHFFFAOYSA-N
XLogP5.13
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 67147563
4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine
CID 67147725
6-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-ol
CID 22477195
N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 63775094
N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-1-methylpiperidin-4-amine
CID 67147632
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 112549165
2-(5-methoxy-1-methylindol-3-yl)-N-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 22477297
N-[[3-fluoro-2-(2-thiophen-2-ylethoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105391410
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylethanamine
CID 43763630
N-[(5-chloro-6-phenoxy-3-pyridinyl)methyl]-2-thiophen-2-ylethanamine
CID 141084653
N-[(2,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43312639

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine (CID 67147510) is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine is COc1cc2c(-c3cc4c(CNCCc5cccs5)ccnc4[nH]3)cn(C)c2cc1OC.
What is the InChIKey of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine?
The InChIKey is IBAFOBZSLUTNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-29-15-20(19-12-23(30-2)24(31-3)13-22(19)29)21-11-18-16(6-9-27-25(18)28-21)14-26-8-7-17-5-4-10-32-17/h4-6,9-13,15,26H,7-8,14H2,1-3H3,(H,27,28).
What are the key properties of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine?
N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine has a molecular weight of 446.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 67147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).