2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine

C17H19BrN4 — CID 142977055

IUPAC2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
SMILESBrc1ccc2[nH]c3c(c2c1)CCCCC3NC1=NCCC=N1
InChIInChI=1S/C17H19BrN4/c18-11-6-7-14-13(10-11)12-4-1-2-5-15(16(12)21-14)22-17-19-8-3-9-20-17/h6-8,10,15,21H,1-5,9H2,(H,20,22)
InChIKeyNWIFGWQNAUEXGZ-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.12
Rot. Bonds1

About 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine

2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine (PubChem CID 142977055) has the molecular formula C17H19BrN4 and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine.

Molecular Properties

Compound Name2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
PubChem CID142977055
Molecular FormulaC17H19BrN4
Molecular Weight359.27 g/mol
Exact Mass358.08
IUPAC Name2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
SMILESBrc1ccc2[nH]c3c(c2c1)CCCCC3NC1=NCCC=N1
InChIInChI=1S/C17H19BrN4/c18-11-6-7-14-13(10-11)12-4-1-2-5-15(16(12)21-14)22-17-19-8-3-9-20-17/h6-8,10,15,21H,1-5,9H2,(H,20,22)
InChIKeyNWIFGWQNAUEXGZ-UHFFFAOYSA-N
XLogP4.12
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromotryptamine
CID 77158
6-bromo-1H,2H,3H,4H,9H-pyrido(3,4-b)indole
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Aplicyanin A
CID 16718383
Aplicyanin B
CID 16718384
6-Bromo-4,9-dihydro-3H-beta-carboline
CID 42281505
11-Bromo-5,6,7,8-Tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-B]indol-2-Amine
CID 58221397
5-Bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 2763724
N-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2840380
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953
1H-Indole, 5-bromo-3-(4-piperidinylmethyl)-
CID 3058416
6-bromo-N-(2-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2838378
6-bromo-N-(2-phenylpropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 11270093

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The IUPAC name of 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine (CID 142977055) is 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine.
What is the SMILES notation for 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The canonical SMILES for 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine is Brc1ccc2[nH]c3c(c2c1)CCCCC3NC1=NCCC=N1.
What is the InChIKey of 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The InChIKey is NWIFGWQNAUEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4/c18-11-6-7-14-13(10-11)12-4-1-2-5-15(16(12)21-14)22-17-19-8-3-9-20-17/h6-8,10,15,21H,1-5,9H2,(H,20,22).
What are the key properties of 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine has a molecular weight of 359.27 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,5-dihydropyrimidin-2-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine is sourced from PubChem (CID 142977055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).