2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide

C21H20BrN5O — CID 44773466

IUPAC2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide
SMILESCN1CCc2c(c3cc(Br)ccc3n2CC(=O)Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C21H20BrN5O/c1-26-7-6-20-17(11-26)16-9-14(22)2-5-19(16)27(20)12-21(28)24-15-3-4-18-13(8-15)10-23-25-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)(H,24,28)
InChIKeyRTFOVHAQIUSZRZ-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.91
Rot. Bonds3

About 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide

2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide (PubChem CID 44773466) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide
PubChem CID44773466
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC Name2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide
SMILESCN1CCc2c(c3cc(Br)ccc3n2CC(=O)Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C21H20BrN5O/c1-26-7-6-20-17(11-26)16-9-14(22)2-5-19(16)27(20)12-21(28)24-15-3-4-18-13(8-15)10-23-25-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)(H,24,28)
InChIKeyRTFOVHAQIUSZRZ-UHFFFAOYSA-N
XLogP3.91
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine
CID 156734088
5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 118711181
2-(dimethylamino)-N-(3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-yl)acetamide
CID 136030593
5-bromo-N-[3-(1H-indazol-5-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 145969916
2-[6-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 25008671
2-[6-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 25008672
2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 25008673
2-[6-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 25008845
N-[4-[4-[bis(5-bromo-1H-indol-3-yl)methyl]triazol-1-yl]phenyl]acetamide
CID 145992800
N-[4-[5-[bis(5-bromo-1H-indol-3-yl)methyl]-1,2-dihydrotriazol-3-yl]phenyl]acetamide
CID 171349090
(E)-N-(1-methylindol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568387
US11053226, Example 130
CID 146630449

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide?
The IUPAC name of 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide (CID 44773466) is 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide.
What is the SMILES notation for 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide?
The canonical SMILES for 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide is CN1CCc2c(c3cc(Br)ccc3n2CC(=O)Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide?
The InChIKey is RTFOVHAQIUSZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c1-26-7-6-20-17(11-26)16-9-14(22)2-5-19(16)27(20)12-21(28)24-15-3-4-18-13(8-15)10-23-25-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)(H,24,28).
What are the key properties of 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide?
2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide has a molecular weight of 438.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-(1H-indazol-5-yl)acetamide is sourced from PubChem (CID 44773466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).